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

• ChemBase ID: 309791
• Molecular Formular: C7H6N6
• Molecular Mass: 174.16274
• Monoisotopic Mass: 174.06539422
• SMILES: n12c(nc(c(c1N)C#N)C)ncn2
• Canonical SMILES: N#Cc1c(C)nc2n(c1N)ncn2
• InChI: InChI=1S/C7H6N6/c1-4-5(2-8)6(9)13-7(12-4)10-3-11-13/h3H,9H2,1H3
• InChIKey: FSUYSNUIRGHCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13811653

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.539617
• LogD (pH = 7.4): -0.539616
• Log P: -0.539616
• Molar Refractivity: 57.8717 cm^3
• Polarizability: 16.324427 Å^3
• Polar Surface Area: 92.89 Å^2