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

• ChemBase ID: 268229
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: n12c(nnc1cccc2)CNC(CC)CC
• Canonical SMILES: CCC(NCc1nnc2n1cccc2)CC
• InChI: InChI=1S/C12H18N4/c1-3-10(4-2)13-9-12-15-14-11-7-5-6-8-16(11)12/h5-8,10,13H,3-4,9H2,1-2H3
• InChIKey: LPTNHFLCUYHJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11162706
• PubChem SID: 164324139
• PubChem CID: 28711289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5036471
• LogD (pH = 7.4): 0.19019462
• Log P: 1.2490408
• Molar Refractivity: 66.943 cm^3
• Polarizability: 24.98101 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.574

Product Information

• Purity: 95%