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

• ChemBase ID: 71872
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1(c(nnc1c1c(cccc1)OC)S)N
• Canonical SMILES: COc1ccccc1c1nnc(n1N)S
• InChI: InChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
• InChIKey: LIXZCJPZWGBBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61019-26-9
• MDL Number: MFCD01912738
• PubChem SID: 162037218
• PubChem CID: 782156

CALCULATED PROPERTIES

• Acid pKa: 7.727835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57077414
• LogD (pH = 7.4): 0.41352627
• Log P: 0.5732813
• Molar Refractivity: 74.1717 cm^3
• Polarizability: 23.258198 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Partition Coefficient: 1.16
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%