N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclohexanamine

• ChemBase ID: 268041
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n12c(nnc1cccc2)CNC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C13H18N4/c1-2-6-11(7-3-1)14-10-13-16-15-12-8-4-5-9-17(12)13/h4-5,8-9,11,14H,1-3,6-7,10H2
• InChIKey: WITHMIDNVXYSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclohexanamine
• IUPAC Traditional name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclohexanamine
• Synonyms: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclohexanamine

Database IDs

• MDL Number: MFCD11162719
• PubChem SID: 164323951
• PubChem CID: 28711594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5069696
• LogD (pH = 7.4): 0.19208886
• Log P: 1.2298836
• Molar Refractivity: 69.7418 cm^3
• Polarizability: 26.092573 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%