5-[(4-chlorophenyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27893
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: n1(c(nnc1S)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCn1c(nnc1S)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3S/c1-2-15-10(13-14-11(15)16)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
• InChIKey: MHQJBBXIVRRAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chlorobenzyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 31405-23-9
• MDL Number: MFCD03900745
• PubChem SID: 160991200
• PubChem CID: 3757933

CALCULATED PROPERTIES

• Acid pKa: 7.4527216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8088553
• LogD (pH = 7.4): 2.5524263
• Log P: 2.8137145
• Molar Refractivity: 70.3248 cm^3
• Polarizability: 26.157312 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false