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

• ChemBase ID: 274298
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1(n2c(nn1)cccc2)C(NC(CC)C)C
• Canonical SMILES: CCC(NC(c1nnc2n1cccc2)C)C
• InChI: InChI=1S/C12H18N4/c1-4-9(2)13-10(3)12-15-14-11-7-5-6-8-16(11)12/h5-10,13H,4H2,1-3H3
• InChIKey: IHBFLTPESZBDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine
• IUPAC Traditional name: sec-butyl(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine
• Synonyms: butan-2-yl(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine

Database IDs

• MDL Number: MFCD12119935
• PubChem SID: 164330208
• PubChem CID: 43685620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.407795
• LogD (pH = 7.4): 0.30095282
• Log P: 1.2952827
• Molar Refractivity: 66.9129 cm^3
• Polarizability: 24.98076 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%