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

• ChemBase ID: 268145
• Molecular Formular: C12H17ClN4
• Molecular Mass: 252.74318
• Monoisotopic Mass: 252.11417424
• SMILES: n12c(nnc1cccc2)CNC(C1CC1)C.Cl
• Canonical SMILES: CC(C1CC1)NCc1nnc2n1cccc2.Cl
• InChI: InChI=1S/C12H16N4.ClH/c1-9(10-5-6-10)13-8-12-15-14-11-4-2-3-7-16(11)12;/h2-4,7,9-10,13H,5-6,8H2,1H3;1H
• InChIKey: QTSUJMBFEMHWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622057
• PubChem SID: 164324055
• PubChem CID: 47003232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0469127
• LogD (pH = 7.4): -0.33140767
• Log P: 0.62776536
• Molar Refractivity: 65.0884 cm^3
• Polarizability: 24.249588 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%