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

• ChemBase ID: 267838
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n12c(nnc1cccc2)C(NCC1CC1)C
• Canonical SMILES: CC(c1nnc2n1cccc2)NCC1CC1
• InChI: InChI=1S/C12H16N4/c1-9(13-8-10-5-6-10)12-15-14-11-4-2-3-7-16(11)12/h2-4,7,9-10,13H,5-6,8H2,1H3
• InChIKey: PMSAJNMGOOWWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12119942
• PubChem SID: 164323748
• PubChem CID: 43685650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8982995
• LogD (pH = 7.4): -0.1835799
• Log P: 0.77995455
• Molar Refractivity: 65.1635 cm^3
• Polarizability: 24.249338 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%