5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27845
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1CC)S
• InChI: InChI=1S/C12H15N3O2S/c1-4-15-11(13-14-12(15)18)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4H2,1-3H3,(H,14,18)
• InChIKey: VNNWZCWDOJBXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3,4-Dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 122772-20-7
• MDL Number: MFCD02046335
• PubChem SID: 160991152
• PubChem CID: 707899

CALCULATED PROPERTIES

• Acid pKa: 7.763392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9593523
• LogD (pH = 7.4): 1.8124028
• Log P: 1.961693
• Molar Refractivity: 84.3854 cm^3
• Polarizability: 28.238598 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false