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

• ChemBase ID: 267840
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: c1(n2c(nn1)cccc2)C(NC(C)C)C
• Canonical SMILES: CC(NC(c1nnc2n1cccc2)C)C
• InChI: InChI=1S/C11H16N4/c1-8(2)12-9(3)11-14-13-10-6-4-5-7-15(10)11/h4-9,12H,1-3H3
• InChIKey: NJRJEGISIOZWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12147824
• PubChem SID: 164323750
• PubChem CID: 43425582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8124679
• LogD (pH = 7.4): -0.08288115
• Log P: 0.7727603
• Molar Refractivity: 62.3889 cm^3
• Polarizability: 23.137285 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%