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

• ChemBase ID: 60853
• Molecular Formular: C11H7N7
• Molecular Mass: 237.22018
• Monoisotopic Mass: 237.07629326
• SMILES: c1nccc(c1)c1nc2n(n1)c(c(cn2)C#N)N
• Canonical SMILES: N#Cc1cnc2n(c1N)nc(n2)c1ccncc1
• InChI: InChI=1S/C11H7N7/c12-5-8-6-15-11-16-10(17-18(11)9(8)13)7-1-3-14-4-2-7/h1-4,6H,13H2
• InChIKey: MJOITCGILGMHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11982943
• PubChem SID: 162026594
• PubChem CID: 14318719

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5585364
• LogD (pH = 7.4): 0.5594708
• Log P: 0.5594827
• Molar Refractivity: 86.5344 cm^3
• Polarizability: 23.884907 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false