2-[3-(4-chlorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid

• ChemBase ID: 249421
• Molecular Formular: C10H8ClN3O2S
• Molecular Mass: 269.70742
• Monoisotopic Mass: 269.00257519
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)9-12-13-10(17)14(9)5-8(15)16/h1-4H,5H2,(H,13,17)(H,15,16)
• InChIKey: OWNDSFNHTCIVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-chlorophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]acetic acid
• Synonyms: [3-(4-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD06655795
• PubChem SID: 164305331
• PubChem CID: 4962369

CALCULATED PROPERTIES

• Acid pKa: 3.516949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0144742355
• LogD (pH = 7.4): -1.6570139
• Log P: 1.8660598
• Molar Refractivity: 77.5998 cm^3
• Polarizability: 25.725992 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%