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

• ChemBase ID: 58934
• Molecular Formular: C9H9ClN4OS
• Molecular Mass: 256.71196
• Monoisotopic Mass: 256.01855961
• SMILES: n1nc(n(c1c1c(ccc(c1)Cl)OC)N)S
• Canonical SMILES: COc1ccc(cc1c1nnc(n1N)S)Cl
• InChI: InChI=1S/C9H9ClN4OS/c1-15-7-3-2-5(10)4-6(7)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
• InChIKey: RIGKHYQZOWIXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10039277
• PubChem SID: 162063697
• PubChem CID: 24206145

CALCULATED PROPERTIES

• Acid pKa: 7.2455273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1698447
• LogD (pH = 7.4): 0.8148555
• Log P: 1.177326
• Molar Refractivity: 78.9765 cm^3
• Polarizability: 25.155334 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false