3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid hydrochloride

• ChemBase ID: 285556
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: n1c(n[nH]c1C)c1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)c1n[nH]c(n1)C.Cl
• InChI: InChI=1S/C10H9N3O2.ClH/c1-6-11-9(13-12-6)7-3-2-4-8(5-7)10(14)15;/h2-5H,1H3,(H,14,15)(H,11,12,13);1H
• InChIKey: UEOBCVMGCWHPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid hydrochloride
• Synonyms: 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD21602556
• PubChem SID: 180671087
• PubChem CID: 73994709

CALCULATED PROPERTIES

• Acid pKa: 3.9140825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17198013
• LogD (pH = 7.4): -1.4660281
• Log P: 1.6648164
• Molar Refractivity: 66.0275 cm^3
• Polarizability: 20.629805 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%