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

• ChemBase ID: 71882
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1c1c(cccc1)C)S)N
• Canonical SMILES: Cc1ccccc1c1nnc(n1N)S
• InChI: InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
• InChIKey: CUEYNOAJNUCBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87239-95-0
• MDL Number: MFCD04331378
• PubChem SID: 162037223
• PubChem CID: 2405215

CALCULATED PROPERTIES

• Acid pKa: 7.978161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2429372
• LogD (pH = 7.4): 1.1468552
• Log P: 1.2443739
• Molar Refractivity: 72.7497 cm^3
• Polarizability: 22.49448 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%