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

• ChemBase ID: 232194
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n1(c(nnc1S)Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(n1N)S
• InChI: InChI=1S/C11H14N4O2S/c1-16-8-4-3-7(5-9(8)17-2)6-10-13-14-11(18)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,18)
• InChIKey: SXNHIOQVHDILKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(3,4-dimethoxy-benzyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD04606931
• PubChem SID: 164288104
• PubChem CID: 2442215

CALCULATED PROPERTIES

• Acid pKa: 7.3599176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34242857
• LogD (pH = 7.4): 0.044202752
• Log P: 0.34824434
• Molar Refractivity: 74.6959 cm^3
• Polarizability: 26.888716 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%