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

• ChemBase ID: 27890
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)Cc1ccc(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(n1CC)S
• InChI: InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: CSMPQKIFNWIWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590354-46-4
• MDL Number: MFCD03945810
• PubChem SID: 160991197
• PubChem CID: 972419

CALCULATED PROPERTIES

• Acid pKa: 7.663384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0489106
• LogD (pH = 7.4): 1.8717766
• Log P: 2.0519986
• Molar Refractivity: 71.9832 cm^3
• Polarizability: 26.80428 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false