7-amino-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 123109
• Molecular Formular: C11H7N7
• Molecular Mass: 237.22018
• Monoisotopic Mass: 237.07629326
• SMILES: n12c(nc(n1)c1cnccc1)ncc(c2N)C#N
• Canonical SMILES: N#Cc1cnc2n(c1N)nc(n2)c1cccnc1
• InChI: InChI=1S/C11H7N7/c12-4-8-6-15-11-16-10(17-18(11)9(8)13)7-2-1-3-14-5-7/h1-3,5-6H,13H2
• InChIKey: BYKPZZKJNSCWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC Traditional name: 7-amino-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• Synonyms: 7-amino-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

Database IDs

• PubChem SID: 162217462
• PubChem CID: 28977604

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.55300725
• LogD (pH = 7.4): 0.55940044
• Log P: 0.5594827
• Molar Refractivity: 86.5344 cm^3
• Polarizability: 23.886637 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true