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

• ChemBase ID: 239887
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]c(c1)c1nnc(n1N)S)C
• InChI: InChI=1S/C13H14N6S/c1-7-3-4-8(2)9(5-7)10-6-11(16-15-10)12-17-18-13(20)19(12)14/h3-6H,14H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: XNQGPWGQAQLHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364355
• PubChem SID: 164295797
• PubChem CID: 16637152

CALCULATED PROPERTIES

• Acid pKa: 7.8345437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0130606
• LogD (pH = 7.4): 1.8850167
• Log P: 2.0150561
• Molar Refractivity: 96.12 cm^3
• Polarizability: 32.027325 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%