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

• ChemBase ID: 71883
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n1(c(nnc1Cc1ccc(cc1)OC)S)N
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(n1N)S
• InChI: InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
• InChIKey: RPGVZQCLIGREBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93073-14-4
• MDL Number: MFCD00698741
• PubChem SID: 162037224
• PubChem CID: 823320

CALCULATED PROPERTIES

• Acid pKa: 7.4389834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50104725
• LogD (pH = 7.4): 0.23856868
• Log P: 0.5059156
• Molar Refractivity: 68.2327 cm^3
• Polarizability: 24.34831 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.693

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%