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

• ChemBase ID: 239850
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1N)S
• InChI: InChI=1S/C11H14N4O3S/c1-16-7-4-6(5-8(17-2)9(7)18-3)10-13-14-11(19)15(10)12/h4-5H,12H2,1-3H3,(H,14,19)
• InChIKey: NALLUPJPVVQUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02729432
• PubChem SID: 164295760
• PubChem CID: 1214965

CALCULATED PROPERTIES

• Acid pKa: 7.488517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25362197
• LogD (pH = 7.4): 0.01199131
• Log P: 0.25793877
• Molar Refractivity: 87.0981 cm^3
• Polarizability: 28.330141 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%