2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride

C9H8ClN3O2 — CID 50853299

IUPAC2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1-n1cncn1
InChIInChI=1S/C9H7N3O2.ClH/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H
InChIKeyOXMRSPRJPIELNW-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.39
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride

2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride (PubChem CID 50853299) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
PubChem CID50853299
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1-n1cncn1
InChIInChI=1S/C9H7N3O2.ClH/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H
InChIKeyOXMRSPRJPIELNW-UHFFFAOYSA-N
XLogP1.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-cyclopropyl-2-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 122558428
5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
N-[(1R)-1-(2-methylpyrazol-3-yl)propyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 95525394
4-(1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
CID 63374242
2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
CID 167752272
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 162635585
N-(1,3-dimethyl-4-phenylpyrazol-5-yl)-2-(1,2,4-triazol-1-yl)benzamide
CID 134707784
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 53367715
azane;phthalic acid;hydrochloride
CID 175440203
2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
CID 117359674
phenyl N-[2-(1,2,4-triazol-1-yl)phenyl]carbamate
CID 60755049

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride (CID 50853299) is 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride?
The InChIKey is OXMRSPRJPIELNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2.ClH/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H.
What are the key properties of 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride?
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride has a molecular weight of 225.64 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 50853299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).