4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride

• ChemBase ID: 270255
• Molecular Formular: C10H10ClN3O2S
• Molecular Mass: 271.7233
• Monoisotopic Mass: 271.01822526
• SMILES: c1([nH]cnn1)SCc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1nnc[nH]1.Cl
• InChI: InChI=1S/C10H9N3O2S.ClH/c14-9(15)8-3-1-7(2-4-8)5-16-10-11-6-12-13-10;/h1-4,6H,5H2,(H,14,15)(H,11,12,13);1H
• InChIKey: CLZQKDHIARPVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167242
• PubChem SID: 164326165
• PubChem CID: 50988784

CALCULATED PROPERTIES

• Acid pKa: 4.0707865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.038786374
• LogD (pH = 7.4): -1.6481677
• Log P: 1.3983738
• Molar Refractivity: 63.3792 cm^3
• Polarizability: 23.133377 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%