7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 309489
• Molecular Formular: C6H4N6
• Molecular Mass: 160.13616
• Monoisotopic Mass: 160.04974416
• SMILES: n12c(ncn2)ncc(c1N)C#N
• Canonical SMILES: Nc1c(cnc2n1ncn2)C#N
• InChI: InChI=1S/C6H4N6/c7-1-4-2-9-6-10-3-11-12(6)5(4)8/h2-3H,8H2
• InChIKey: NBWNGUDSEUEFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC Traditional name: 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• Synonyms: 7-amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

Database IDs

• CAS Number: 28524-64-3
• MDL Number: MFCD07657833

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67098707
• LogD (pH = 7.4): -0.6709862
• Log P: -0.6709862
• Molar Refractivity: 53.2802 cm^3
• Polarizability: 14.575311 Å^3
• Polar Surface Area: 92.89 Å^2