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

• ChemBase ID: 268927
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: n12c(nnc1CCCN)CCCCC2
• Canonical SMILES: NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C10H18N4/c11-7-4-6-10-13-12-9-5-2-1-3-8-14(9)10/h1-8,11H2
• InChIKey: QPROXFVNYJTCCD-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}propan-1-amine
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine
• Synonyms: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine

Database IDs

• MDL Number: MFCD11103325
• PubChem SID: 164324837
• PubChem CID: 43142833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.940613
• LogD (pH = 7.4): -2.4134798
• Log P: 0.08181405
• Molar Refractivity: 57.9185 cm^3
• Polarizability: 21.55507 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%