2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyridine

• ChemBase ID: 273943
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: c1(n2c(nn1)CNCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnc2n1CCNC2
• InChI: InChI=1S/C10H11N5/c1-2-4-12-8(3-1)10-14-13-9-7-11-5-6-15(9)10/h1-4,11H,5-7H2
• InChIKey: WAFBITWNSGXAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyridine
• IUPAC Traditional name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyridine
• Synonyms: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyridine

Database IDs

• MDL Number: MFCD11856091
• PubChem SID: 164329853
• PubChem CID: 52363637

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6655682
• LogD (pH = 7.4): -0.3549896
• Log P: -0.22906132
• Molar Refractivity: 67.3044 cm^3
• Polarizability: 21.882797 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.937

Product Information

• Purity: 95%