4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase ID: 61028
• Molecular Formular: C6H4N6
• Molecular Mass: 160.13616
• Monoisotopic Mass: 160.04974416
• SMILES: n12c(c(nnc1ccn2)C#N)N
• Canonical SMILES: N#Cc1nnc2n(c1N)ncc2
• InChI: InChI=1S/C6H4N6/c7-3-4-6(8)12-5(11-10-4)1-2-9-12/h1-2H,8H2
• InChIKey: IBDFEAAYRWQLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC Traditional name: 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• Synonyms: 4-Aminopyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

Database IDs

• MDL Number: MFCD03829962
• PubChem SID: 162026769
• PubChem CID: 4625744

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82449764
• LogD (pH = 7.4): -0.8244859
• Log P: -0.8244858
• Molar Refractivity: 52.9402 cm^3
• Polarizability: 14.575282 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false