3-(1,2,4-Triazol-1-yl)benzoic Acid - CAS 167626-64-4

Catalog:	BB012405
Product Name:	3-(1,2,4-Triazol-1-yl)benzoic Acid
CAS:	167626-64-4
Synonyms:	3-(1,2,4-triazol-1-yl)benzoic acid; 3-(1,2,4-triazol-1-yl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-(1,2,4-triazol-1-yl)benzoic acid
Description:	3-(1,2,4-Triazol-1-yl)benzoic Acid (CAS# 167626-64-4) is used as a reactant in the preparation of high-affinity and selective dopamine D3 receptor full agonists.
Molecular Weight:	189.17
Molecular Formula:	C9H7N3O2
Canonical SMILES:	C1=CC(=CC(=C1)N2C=NC=N2)C(=O)O
InChI:	InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChI Key:	SZKWCOCFEIVCAB-UHFFFAOYSA-N
Boiling Point:	449.9 °C at 760 mmHg
Density:	1.39 g/cm³
Appearance:	Off white solid
LogP:	0.96550

Publication Number	Title	Priority Date
WO-2021188907-A1	Pyridinesulfonamide derivatives as trap1 modulators and uses thereof	20200320
US-2020102303-A1	Monoacylglycerol Lipase Modulators	20180928
US-2020102311-A1	Monoacylglycerol Lipase Modulators	20180928
WO-2020065613-A1	Monoacylglycerol lipase modulators	20180928
WO-2020065614-A1	Monoacylglycerol lipase modulators	20180928

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

GHS Hazard Statement:	H302 (100%): 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:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.053826475
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	189.053826475
Rotatable Bond Count:	2
Topological Polar Surface Area:	68 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2