1H-1,2,3-Triazole-5-carboxylic acid - CAS 16681-70-2

Catalog:	BB012321
Product Name:	1H-1,2,3-Triazole-5-carboxylic acid
CAS:	16681-70-2
Synonyms:	2H-triazole-4-carboxylic acid; 2H-triazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2H-triazole-4-carboxylic acid
Description:	1H-1,2,3-Triazole-5-carboxylic acid (CAS# 16681-70-2 ) is a useful research chemical.
Molecular Weight:	113.07
Molecular Formula:	C3H3N3O2
Canonical SMILES:	C1=NNN=C1C(=O)O
InChI:	InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChI Key:	GTODOEDLCNTSLG-UHFFFAOYSA-N
Boiling Point:	446.2 °C at 760 mmHg
Density:	1.694 g/cm³
Appearance:	Solid
LogP:	-0.49710

Publication Number	Title	Priority Date
US-2016096827-A1	Tank-binding kinase inhibitor compounds	20140926
US-2015209352-A1	Neprilysin inhibitors	20140130
US-2015210690-A1	Neprilysin inhibitors	20140130
WO-2015116760-A1	5-biphenyl-4-heteroarylcarbonylamino-pentanoic acid derivatives as neprilysin inhibitors	20140130
WO-2015116786-A1	Neprilysin inhibitors	20140130

PMID	Publication Date	Title	Journal
22938725	20120917	A unique discrete tetranuclear Cu'-Cu(N-N)2Cu-Cu' copper(II) complex, built from a μ3-1,2,4-triazolato-μ-carboxylato ligand, as an effective DNA cleavage agent	Inorganic chemistry
22590152	20120501	Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-κN)-1,2,4-triazol-1-ido-κN(1)]copper(II)	Acta crystallographica. Section E, Structure reports online
22589870	20120401	catena-Poly[(chloridozinc)-μ-5-(1-methyl-1H-benzimidazol-2-yl-κN(3))-1,2,3-triazol-1-ido-κ(2)N(1):N(3)]	Acta crystallographica. Section E, Structure reports online
21495659	20110527	Triazole and dihydroimidazole alkaloids from the marine sediment-derived fungus Penicillium paneum SD-44	Journal of natural products
21589195	20101031	3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.022526347
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	113.022526347
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5