3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 253026
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(n2c(nn1)CCCCC2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C12H20N4/c1-2-6-11-14-15-12(16(11)8-3-1)10-5-4-7-13-9-10/h10,13H,1-9H2
• InChIKey: RMOJOJDSSOTAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-(Piperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine; 3-piperidin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Database IDs

• CAS Number: 923164-14-1
• MDL Number: MFCD08689814
• PubChem SID: 164308936
• PubChem CID: 16227574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4490285
• LogD (pH = 7.4): -1.441259
• Log P: 0.7397553
• Molar Refractivity: 65.382 cm^3
• Polarizability: 24.508486 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.292

Product Information

• Purity: 95%; 95+%