4-amino-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase ID: 61041
• Molecular Formular: C12H8N6
• Molecular Mass: 236.23212
• Monoisotopic Mass: 236.08104429
• SMILES: n12c(c(cn2)c2ccccc2)nnc(c1N)C#N
• Canonical SMILES: N#Cc1nnc2n(c1N)ncc2c1ccccc1
• InChI: InChI=1S/C12H8N6/c13-6-10-11(14)18-12(17-16-10)9(7-15-18)8-4-2-1-3-5-8/h1-5,7H,14H2
• InChIKey: LUTMRFQKVPAKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC Traditional name: 4-amino-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• Synonyms: 4-Amino-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

Database IDs

• MDL Number: MFCD18075168
• PubChem SID: 162026782
• PubChem CID: 24828380

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82273483
• LogD (pH = 7.4): 0.82273954
• Log P: 0.8227396
• Molar Refractivity: 78.0764 cm^3
• Polarizability: 25.438866 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false