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

• ChemBase ID: 27889
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nnc1S)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(n1C)S
• InChI: InChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16)7-8-3-5-9(15-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,16)
• InChIKey: VPQOSXJAFUFENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02091587
• PubChem SID: 160991196
• PubChem CID: 1092772

CALCULATED PROPERTIES

• Acid pKa: 7.591529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6915797
• LogD (pH = 7.4): 1.4897974
• Log P: 1.6951907
• Molar Refractivity: 67.2346 cm^3
• Polarizability: 24.964958 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false