4-{5H,6H,7H,8H,9H,10H-[1,2,4]triazolo[4,3-a]azocin-3-yl}aniline

• ChemBase ID: 252626
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n12c(nnc1CCCCCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc2n1CCCCCC2
• InChI: InChI=1S/C14H18N4/c15-12-8-6-11(7-9-12)14-17-16-13-5-3-1-2-4-10-18(13)14/h6-9H,1-5,10,15H2
• InChIKey: VMISOIYJAHTARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H,10H-[1,2,4]triazolo[4,3-a]azocin-3-yl}aniline
• IUPAC Traditional name: 4-{5H,6H,7H,8H,9H,10H-[1,2,4]triazolo[4,3-a]azocin-3-yl}aniline
• Synonyms: 4-(5,6,7,8,9,10-hexahydro[1,2,4]triazolo[4,3-a]azocin-3-yl)aniline

Database IDs

• MDL Number: MFCD08444440
• PubChem SID: 164308536
• PubChem CID: 16227336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9912795
• LogD (pH = 7.4): 1.9975379
• Log P: 1.9976182
• Molar Refractivity: 85.0667 cm^3
• Polarizability: 27.833405 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%