(E)-N'-{3-cyanopyrazolo[3,2-c][1,2,4]triazin-4-yl}-N,N-dimethylmethanimidamide

• ChemBase ID: 61037
• Molecular Formular: C9H9N7
• Molecular Mass: 215.21466
• Monoisotopic Mass: 215.09194332
• SMILES: c1(n2c(nnc1C#N)ccn2)/N=C/N(C)C
• Canonical SMILES: N#Cc1nnc2n(c1/N=C/N(C)C)ncc2
• InChI: InChI=1S/C9H9N7/c1-15(2)6-11-9-7(5-10)13-14-8-3-4-12-16(8)9/h3-4,6H,1-2H3/b11-6+
• InChIKey: HWZDNJBEAPVJPG-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-{3-cyanopyrazolo[3,2-c][1,2,4]triazin-4-yl}-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-{3-cyanopyrazolo[3,2-c][1,2,4]triazin-4-yl}-N,N-dimethylmethanimidamide
• Synonyms: N'-(3-Cyanopyrazolo[5,1-c][1,2,4]triazin-4-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD19103598
• PubChem SID: 162026778
• PubChem CID: 56760873

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7722659
• LogD (pH = 7.4): -0.55735874
• Log P: -0.38928196
• Molar Refractivity: 71.0942 cm^3
• Polarizability: 20.79062 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false