methyl({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine

• ChemBase ID: 266586
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: n12c(nnc1cccc2)CNC
• Canonical SMILES: CNCc1nnc2n1cccc2
• InChI: InChI=1S/C8H10N4/c1-9-6-8-11-10-7-4-2-3-5-12(7)8/h2-5,9H,6H2,1H3
• InChIKey: UQXCTICEXNDHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine
• IUPAC Traditional name: methyl({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine
• Synonyms: methyl({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl})amine

Database IDs

• MDL Number: MFCD09945877
• PubChem SID: 164322496
• PubChem CID: 24706404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.942253
• LogD (pH = 7.4): -1.2139977
• Log P: -0.56938696
• Molar Refractivity: 48.7276 cm^3
• Polarizability: 17.611094 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%