4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239888
• Molecular Formular: C11H10N6S
• Molecular Mass: 258.3023
• Monoisotopic Mass: 258.06876535
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1ccccc1
• Canonical SMILES: Nn1c(S)nnc1c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N6S/c12-17-10(15-16-11(17)18)9-6-8(13-14-9)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)(H,16,18)
• InChIKey: UUEYIWCAVXLFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364356
• PubChem SID: 164295798
• PubChem CID: 10868967

CALCULATED PROPERTIES

• Acid pKa: 7.825002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98617524
• LogD (pH = 7.4): 0.85570395
• Log P: 0.98821336
• Molar Refractivity: 86.0376 cm^3
• Polarizability: 28.496885 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%