4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27847
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1C)S
• InChI: InChI=1S/C12H15N3O3S/c1-15-11(13-14-12(15)19)7-5-8(16-2)10(18-4)9(6-7)17-3/h5-6H,1-4H3,(H,14,19)
• InChIKey: KZMMIESIWSAKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 77803-41-9
• MDL Number: MFCD03900483
• PubChem SID: 160991154
• PubChem CID: 898204

CALCULATED PROPERTIES

• Acid pKa: 7.610835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.443924
• LogD (pH = 7.4): 1.2488331
• Log P: 1.4472139
• Molar Refractivity: 86.1 cm^3
• Polarizability: 28.936565 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false