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

• ChemBase ID: 239914
• Molecular Formular: C6H8N6S
• Molecular Mass: 196.23292
• Monoisotopic Mass: 196.05311529
• SMILES: c1(n(c(nn1)S)N)c1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1nnc(n1N)S
• InChI: InChI=1S/C6H8N6S/c1-3-2-4(9-8-3)5-10-11-6(13)12(5)7/h2H,7H2,1H3,(H,8,9)(H,11,13)
• InChIKey: LXXGXEZHAPITAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364364
• PubChem SID: 164295824
• PubChem CID: 16637160

CALCULATED PROPERTIES

• Acid pKa: 7.5654893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9173593
• LogD (pH = 7.4): -1.1286385
• Log P: -0.91349214
• Molar Refractivity: 65.8649 cm^3
• Polarizability: 19.342196 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%