4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239915
• Molecular Formular: C12H12N6S
• Molecular Mass: 272.32888
• Monoisotopic Mass: 272.08441541
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)c1nnc(n1N)S
• InChI: InChI=1S/C12H12N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6H,13H2,1H3,(H,14,15)(H,17,19)
• InChIKey: AIKVQBZUBVZPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364365
• PubChem SID: 164295825
• PubChem CID: 10978603

CALCULATED PROPERTIES

• Acid pKa: 7.8378167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4996516
• LogD (pH = 7.4): 1.3724284
• Log P: 1.5016347
• Molar Refractivity: 91.0788 cm^3
• Polarizability: 30.261131 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%