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

• ChemBase ID: 252956
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: c1(n2c(nn1)CCCCC2)C(N)C
• Canonical SMILES: CC(c1nnc2n1CCCCC2)N
• InChI: InChI=1S/C9H16N4/c1-7(10)9-12-11-8-5-3-2-4-6-13(8)9/h7H,2-6,10H2,1H3
• InChIKey: WQCTXDFTGIHMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethan-1-amine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanamine
• Synonyms: 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

Database IDs

• MDL Number: MFCD08691257
• PubChem SID: 164308866
• PubChem CID: 16227530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4117866
• LogD (pH = 7.4): -0.7381388
• Log P: 0.12490436
• Molar Refractivity: 52.958 cm^3
• Polarizability: 19.790817 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.57

Product Information

• Purity: 95%