2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

• ChemBase ID: 61009
• Molecular Formular: C9H7N7
• Molecular Mass: 213.19878
• Monoisotopic Mass: 213.07629326
• SMILES: n12c(nc(n1)c1ccncc1)ncnc2N
• Canonical SMILES: Nc1ncnc2n1nc(n2)c1ccncc1
• InChI: InChI=1S/C9H7N7/c10-8-12-5-13-9-14-7(15-16(8)9)6-1-3-11-4-2-6/h1-5H,(H2,10,12,13,14,15)
• InChIKey: ZEPSRLVNIZCFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• IUPAC Traditional name: 2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• Synonyms: 2-Pyridin-4-yl[1,2,4]triazolo-[1,5-a][1,3,5]triazin-7-amine

Database IDs

• MDL Number: MFCD11983433
• PubChem SID: 162026750
• PubChem CID: 42647413

CALCULATED PROPERTIES

• Acid pKa: 19.469824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69150555
• LogD (pH = 7.4): 0.6926758
• Log P: 0.6926908
• Molar Refractivity: 80.2069 cm^3
• Polarizability: 21.17507 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false