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

• ChemBase ID: 250315
• Molecular Formular: C7H10N6S
• Molecular Mass: 210.2595
• Monoisotopic Mass: 210.06876535
• SMILES: c1(n(c(nn1)S)N)n1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1nnc(n1N)S
• InChI: InChI=1S/C7H10N6S/c1-4-3-5(2)13(11-4)6-9-10-7(14)12(6)8/h3H,8H2,1-2H3,(H,10,14)
• InChIKey: ASFSLPHUVSWMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00461724
• PubChem SID: 164306225
• PubChem CID: 686806

CALCULATED PROPERTIES

• Acid pKa: 7.698174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19608356
• LogD (pH = 7.4): -0.36175635
• Log P: -0.19281769
• Molar Refractivity: 60.1831 cm^3
• Polarizability: 20.455652 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%