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

• ChemBase ID: 252756
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c1(n2c(nn1)CCCCC2)C1NCCC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCCN1
• InChI: InChI=1S/C11H18N4/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9/h9,12H,1-8H2
• InChIKey: DYMCNSVJJVMPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}pyrrolidine
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}pyrrolidine
• Synonyms: 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Database IDs

• MDL Number: MFCD08444070
• PubChem SID: 164308666
• PubChem CID: 16227401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2946532
• LogD (pH = 7.4): -0.6768928
• Log P: 0.6064743
• Molar Refractivity: 60.525 cm^3
• Polarizability: 22.744595 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%