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

• ChemBase ID: 124951
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: c1(n2c(nn1)cccc2)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1nnc2n1cccc2)N)C
• InChI: InChI=1S/C11H16N4/c1-8(2)7-9(12)11-14-13-10-5-3-4-6-15(10)11/h3-6,8-9H,7,12H2,1-2H3
• InChIKey: STGGMMMPXMVMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine
• IUPAC Traditional name: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine
• Synonyms: 1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylbutan-1-amine; 3-methyl-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylbutan-1-amine

Database IDs

• MDL Number: MFCD09939568
• PubChem SID: 162219304
• PubChem CID: 24700553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7598286
• LogD (pH = 7.4): -0.0998422
• Log P: 0.82090706
• Molar Refractivity: 62.1205 cm^3
• Polarizability: 23.137281 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%