3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

• ChemBase ID: 278918
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: n12c(nnc1C)ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2n(c1)c(C)nn2
• InChI: InChI=1S/C8H6N4/c1-6-10-11-8-3-2-7(4-9)5-12(6)8/h2-3,5H,1H3
• InChIKey: VOCXSTHAYOMUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• Synonyms: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD20501913
• PubChem SID: 164334828
• PubChem CID: 54595038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22331914
• LogD (pH = 7.4): -0.22176121
• Log P: -0.22174132
• Molar Refractivity: 46.3149 cm^3
• Polarizability: 16.010998 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%