N-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-amine hydroiodide

• ChemBase ID: 250487
• Molecular Formular: C11H21IN4
• Molecular Mass: 336.21571
• Monoisotopic Mass: 336.08109469
• SMILES: n12c(nnc1CCCCC2)NCC(C)C.I
• Canonical SMILES: CC(CNc1nnc2n1CCCCC2)C.I
• InChI: InChI=1S/C11H20N4.HI/c1-9(2)8-12-11-14-13-10-6-4-3-5-7-15(10)11;/h9H,3-8H2,1-2H3,(H,12,14);1H
• InChIKey: LVUCDIXRGSXDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-amine hydroiodide
• IUPAC Traditional name: N-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-amine hydroiodide
• Synonyms: N-isobutyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine hydroiodide

Database IDs

• MDL Number: MFCD07348744
• PubChem SID: 164306397
• PubChem CID: 16256631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7521902
• LogD (pH = 7.4): 1.7584561
• Log P: 1.7585366
• Molar Refractivity: 64.075 cm^3
• Polarizability: 23.086824 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%
• Salt Data: HI