3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 5690
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: CSc1nnc([nH]1)c1ccc(Cl)cc1
• Canonical SMILES: CSc1nnc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
• InChIKey: YXVAYMRODBYXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
• Synonyms: 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE

Database IDs

• PubChem SID: 99444533; 160969117
• PubChem CID: 449127

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.420738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8350656
• LogD (pH = 7.4): 2.8010926
• Log P: 2.835606
• Molar Refractivity: 71.3676 cm^3
• Polarizability: 23.309086 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.53
• LOG S: -2.94
• Solubility (Water): 2.58e-01 g/l

DETAILS

DrugBank - DB08062

Drug information: experimental