5-methyl-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazol-4-amine

• ChemBase ID: 28513
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: c1(c(c([nH]n1)C)N)n1cnnc1
• Canonical SMILES: Nc1c(C)[nH]nc1n1cnnc1
• InChI: InChI=1S/C6H8N6/c1-4-5(7)6(11-10-4)12-2-8-9-3-12/h2-3H,7H2,1H3,(H,10,11)
• InChIKey: JTYJPOVZVLZEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-methyl-5-(1,2,4-triazol-4-yl)-2H-pyrazol-4-amine
• Synonyms: 5-Methyl-3-(4H-1,2,4-triazol-4-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD09972023
• PubChem SID: 160991820
• PubChem CID: 28307698

CALCULATED PROPERTIES

• Acid pKa: 18.978619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8022597
• LogD (pH = 7.4): -1.8013121
• Log P: -1.8013
• Molar Refractivity: 58.0736 cm^3
• Polarizability: 15.63499 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false