2-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine

• ChemBase ID: 268095
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: c1(n2c(nn1)cccc2)C(N)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1cccc2)N)C
• InChI: InChI=1S/C10H14N4/c1-7(2)9(11)10-13-12-8-5-3-4-6-14(8)10/h3-7,9H,11H2,1-2H3
• InChIKey: MECUKSMMKPCGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942655
• PubChem SID: 164324005
• PubChem CID: 24703425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1789618
• LogD (pH = 7.4): -0.54081166
• Log P: 0.45429212
• Molar Refractivity: 57.4425 cm^3
• Polarizability: 21.294346 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%