4-(3-chloro-4-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 237936
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: n1(c(nnc1)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1cnnc1S
• InChI: InChI=1S/C9H8ClN3S/c1-6-2-3-7(4-8(6)10)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14)
• InChIKey: KHQUDUXSVOKFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-chloro-4-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04054521
• PubChem SID: 164293846
• PubChem CID: 3822609

CALCULATED PROPERTIES

• Acid pKa: 7.316162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9159304
• LogD (pH = 7.4): 1.5919765
• Log P: 1.9224
• Molar Refractivity: 71.5517 cm^3
• Polarizability: 23.23125 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.845

Product Information

• Purity: 95%