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

• ChemBase ID: 234080
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1([nH]cnn1)SCc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CSc1nnc[nH]1
• InChI: InChI=1S/C10H9N3O2S/c14-9(15)8-4-2-1-3-7(8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: JVHKRPSXLPNVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04636902
• PubChem SID: 164289990
• PubChem CID: 2484019

CALCULATED PROPERTIES

• Acid pKa: 3.841731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18454264
• LogD (pH = 7.4): -1.7747256
• Log P: 1.3748769
• Molar Refractivity: 63.3792 cm^3
• Polarizability: 23.133698 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%