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

• ChemBase ID: 268143
• Molecular Formular: C12H19ClN4
• Molecular Mass: 254.75906
• Monoisotopic Mass: 254.12982431
• SMILES: n12c(nnc1cccc2)CNC(C(C)C)C.Cl
• Canonical SMILES: CC(C(NCc1nnc2n1cccc2)C)C.Cl
• InChI: InChI=1S/C12H18N4.ClH/c1-9(2)10(3)13-8-12-15-14-11-6-4-5-7-16(11)12;/h4-7,9-10,13H,8H2,1-3H3;1H
• InChIKey: KMCYNPQLAPHKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622056
• PubChem SID: 164324053
• PubChem CID: 47003231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.661409
• LogD (pH = 7.4): 0.03235976
• Log P: 1.0914912
• Molar Refractivity: 66.8906 cm^3
• Polarizability: 24.98101 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%