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

• ChemBase ID: 27894
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: n1(c(nnc1S)Cc1ccc(Cl)cc1)CC=C
• Canonical SMILES: C=CCn1c(nnc1S)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3S/c1-2-7-16-11(14-15-12(16)17)8-9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,15,17)
• InChIKey: TVXKKKRBRPDOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4-chlorobenzyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667437-95-8
• MDL Number: MFCD03900747
• PubChem SID: 160991201
• PubChem CID: 4586575

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9443264
• Log P: 3.1881564
• Molar Refractivity: 74.7389 cm^3
• Polarizability: 27.829956 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.49358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1837254

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false