4-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 237386
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1(c(nnc1)S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1cnnc1S
• InChI: InChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
• InChIKey: BUJPRPNYDPDHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66297-55-0
• MDL Number: MFCD04054548
• PubChem SID: 164293296
• PubChem CID: 5015976

CALCULATED PROPERTIES

• Acid pKa: 7.19357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4466676
• LogD (pH = 7.4): 1.0579898
• Log P: 1.4552
• Molar Refractivity: 66.5105 cm^3
• Polarizability: 21.471302 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%