4-amino-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase ID: 61031
• Molecular Formular: C7H6N6
• Molecular Mass: 174.16274
• Monoisotopic Mass: 174.06539422
• SMILES: n12c(nnc(c1N)C#N)cc(n2)C
• Canonical SMILES: N#Cc1nnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C7H6N6/c1-4-2-6-11-10-5(3-8)7(9)13(6)12-4/h2H,9H2,1H3
• InChIKey: KWCJPTLFDNLZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC Traditional name: 4-amino-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• Synonyms: 4-Amino-7-methylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

Database IDs

• CAS Number: 63475-17-2
• MDL Number: MFCD18381933
• PubChem SID: 162026772
• PubChem CID: 12333274

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.69311684
• Log P: -0.6931156
• Molar Refractivity: 57.5317 cm^3
• Polarizability: 16.321892 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6932153

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false