1,2,3-Benzotriazole

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 462875

CAS#: 95-14-7

Description: 1,2,3-Benzotriazole is a heterocyclic compound containing three nitrogen atoms, with the chemical formula C6H5N3. This aromatic compound is colorless and polar and can be used in various fields.


Chemical Structure

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1,2,3-Benzotriazole
CAS# 95-14-7

Theoretical Analysis

MedKoo Cat#: 462875
Name: 1,2,3-Benzotriazole
CAS#: 95-14-7
Chemical Formula: C6H5N3
Exact Mass: 119.0483
Molecular Weight: 119.127
Elemental Analysis: C, 60.50; H, 4.23; N, 35.27

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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Synonym: Benzene azimide; Benzisotriazole; NSC-3058; NSC3058; NSC 3058;

IUPAC/Chemical Name: 1H-benzo[d][1,2,3]triazole

InChi Key: QRUDEWIWKLJBPS-UHFFFAOYSA-N

InChi Code: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

SMILES Code: C12=CC=CC=C1NN=N2

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Preparing Stock Solutions

The following data is based on the product molecular weight 119.127 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1: Sergeieva T, Hamlin TA, Okovytyy S, Breit B, Bickelhaupt FM. Ligand-Mediated Regioselective Rhodium-Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis. Chemistry. 2020 Feb 21;26(11):2342-2348. doi: 10.1002/chem.201905359. Epub 2020 Feb 4. PMID: 31778591; PMCID: PMC7064967.

2: Gil ES , de Araújo BB , Gonçalves PFB . CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis. Phys Chem Chem Phys. 2019 Nov 27;21(46):25809-25819. doi: 10.1039/c9cp04313f. PMID: 31728466.

3: Zwart N, Jonker W, Broek RT, de Boer J, Somsen G, Kool J, Hamers T, Houtman CJ, Lamoree MH. Identification of mutagenic and endocrine disrupting compounds in surface water and wastewater treatment plant effluents using high-resolution effect-directed analysis. Water Res. 2020 Jan 1;168:115204. doi: 10.1016/j.watres.2019.115204. Epub 2019 Oct 16. PMID: 31669779.

4: Serdechnova M, Ivanov VL, Domingues MR, Evtuguin DV, Ferreira MG, Zheludkevich ML. Photodegradation of 2-mercaptobenzothiazole and 1,2,3-benzotriazole corrosion inhibitors in aqueous solutions and organic solvents. Phys Chem Chem Phys. 2014 Dec 7;16(45):25152-60. doi: 10.1039/c4cp03867c. PMID: 25331374.

5: Wen YQ, Hertzberg R, Moberg C. Enantioselective acylphosphonylation-dual Lewis acid-Lewis base activation of aldehyde and acylphosphonate. J Org Chem. 2014 Jul 3;79(13):6172-8. doi: 10.1021/jo500895u. Epub 2014 Jun 13. PMID: 24865473.

6: Sasmal A, Bauzá A, Frontera A, Rizzoli C, Desplanches C, Charbonnière LJ, Mitra S. Relevant and unprecedented C-H/σ supramolecular interactions involving σ-aromatic M2X2 cores. Dalton Trans. 2014 Apr 28;43(16):6195-211. doi: 10.1039/c3dt52162a. PMID: 24595490.

7: Yuan MY, Zhao X, Zheng LL. 1-Chloro-1H-1,2,3-benzotriazole. Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3432. doi: 10.1107/S1600536812044820. Epub 2012 Nov 24. PMID: 23476250; PMCID: PMC3589014.

8: Palmer WS, Alam M, Arzeno HB, Chang KC, Dunn JP, Goldstein DM, Gong L, Goyal B, Hermann JC, Hogg JH, Hsieh G, Jahangir A, Janson C, Jin S, Ursula Kammlott R, Kuglstatter A, Lukacs C, Michoud C, Niu L, Reuter DC, Shao A, Silva T, Trejo- Martin TA, Stein K, Tan YC, Tivitmahaisoon P, Tran P, Wagner P, Weller P, Wu SY. Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead. Bioorg Med Chem Lett. 2013 Mar 1;23(5):1486-92. doi: 10.1016/j.bmcl.2012.12.047. Epub 2012 Dec 22. PMID: 23352510.

9: Donoli A, Marcuzzo V, Moretto A, Crisma M, Toniolo C, Cardena R, Bisello A, Santi S. New bis-ferrocenyl end-capped peptides: synthesis and charge transfer properties. Biopolymers. 2013;100(1):14-24. doi: 10.1002/bip.22197. PMID: 23335164.

10: Ruan CZ, Wen R, Liang MX, Kong XJ, Ren YP, Long LS, Huang RB, Zheng LS. Two triazole-based metal-organic frameworks constructed from nanosized Cu20 and Cu30 wheels. Inorg Chem. 2012 Jul 16;51(14):7587-91. doi: 10.1021/ic3003299. Epub 2012 Jun 27. PMID: 22738080.

11: Xu S, Shen Y. Bis{1-[(benzo-yloxy)meth-yl]-1H-1,2,3-benzotriazole- κN(3)}(nitrato-κ(2)O,O')-silver(I). Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):m369. doi: 10.1107/S1600536812006368. Epub 2012 Mar 3. PMID: 22589764; PMCID: PMC3343790.

12: Jaber AM, Mehanna NA, Abulkibash AM. Simultaneous liquid-liquid extraction of dibenzyl disulfide, 2,6-di-tert-butyl-p-cresol, and 1,2,3-benzotriazole from power transformer oil prior to GC and HPLC determination. J Sep Sci. 2012 Mar;35(5-6):750-7. doi: 10.1002/jssc.201100505. Epub 2012 Feb 6. PMID: 22311820.

13: Končič MZ, Zorc B, Novak P. Macromolecular prodrugs. XIII. Hydrosoluble conjugates of 17β-estradiol and estradiol-17β-valerate with polyaspartamide polymer. Acta Pharm. 2011 Dec;61(4):465-72. doi: 10.2478/v10007-011-0039-x. PMID: 22202205.

14: Zhang Z, Lu W, Wu D. 1-[2-(1H-Benzimidazol-2-yl)eth- yl]-1H-1,2,3-benzotriazole. Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3167. doi: 10.1107/S1600536811045442. Epub 2011 Nov 5. PMID: 22199691; PMCID: PMC3238838.

15: Huidrom B, Ranjana Devi N, Singh TD, Singh NR. Studies on the complexation of neodymium(III) ion with 1,2,4-1H-triazole and 1,2,3-benzotriazole in absence and presence of calcium(II) ion in aqueous and some selected different aquated organic solvents by an absorption spectroscopy involving 4f-4f transitions. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):127-33. doi: 10.1016/j.saa.2011.09.045. Epub 2011 Sep 28. PMID: 22000204.

16: Shukla SN, Gaur P, Kaur H, S Srivastava R. Synthesis, Spectroscopic Characterization and Antibacterial Activity of some Chloro Dimethylsulphoxide/ Tetramethylenesulphoxide Ruthenium (II)/(III) Complexes with 1, 2, 3-Benzotriazole. Acta Chim Slov. 2011 Sep;58(3):542-8. PMID: 24062114.

17: Kitamura T, Morshed MH, Tsukada S, Miyazaki Y, Iguchi N, Inoue D. Alkynylation of benzotriazole with silylethynyliodonium triflates. Regioselective synthesis of 2-ethynyl-2H-benzotriazole derivatives. J Org Chem. 2011 Oct 7;76(19):8117-20. doi: 10.1021/jo2015467. Epub 2011 Aug 29. PMID: 21854042.

18: Wang X, Wang Y, Liu G, Tian A, Zhang J, Lin H. Novel inorganic-organic hybrids constructed from multinuclear copper cluster and Keggin polyanions: from 1D wave-like chain to 2D network. Dalton Trans. 2011 Sep 28;40(36):9299-305. doi: 10.1039/c1dt10776c. Epub 2011 Aug 11. PMID: 21837320.

19: Subba Reddy BV, Praneeth K, Yadav JS. 1,3-Dipolar cycloaddition of sugar azides with benzyne: a novel synthesis of 1,2,3-benzotriazolyl glycoconjugates. Carbohydr Res. 2011 Jun 1;346(8):995-8. doi: 10.1016/j.carres.2010.12.015. Epub 2010 Dec 22. PMID: 21507386.

20: Sharma R, Samadhiya P, Srivastava SD, Srivastava SK. Synthesis and Biological Activity of New Series of N-[3-(1H-1,2,3-Benzotriazol-1-yl)propyl]-2-(substituted Phenyl)-3-Chloro-4-Oxo-1-Azetidinecarboxamide. Acta Chim Slov. 2011 Mar;58(1):110-9. PMID: 24061950.