2-(3-amino-1H-1,2,4-triazol-1-yl)-1-(azepan-1-yl)ethan-1-one

• ChemBase ID: 268387
• Molecular Formular: C10H17N5O
• Molecular Mass: 223.27488
• Monoisotopic Mass: 223.14331019
• SMILES: n1c(nn(CC(=O)N2CCCCCC2)c1)N
• Canonical SMILES: O=C(N1CCCCCC1)Cn1cnc(n1)N
• InChI: InChI=1S/C10H17N5O/c11-10-12-8-15(13-10)7-9(16)14-5-3-1-2-4-6-14/h8H,1-7H2,(H2,11,13)
• InChIKey: BOBGQBISBLXNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-1,2,4-triazol-1-yl)-1-(azepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)ethanone
• Synonyms: 2-(3-amino-1H-1,2,4-triazol-1-yl)-1-(azepan-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12766706
• PubChem SID: 164324297
• PubChem CID: 47003304

CALCULATED PROPERTIES

• Acid pKa: 15.3521185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02242774
• LogD (pH = 7.4): -0.022228621
• Log P: -0.022226077
• Molar Refractivity: 73.2251 cm^3
• Polarizability: 22.644901 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.026

Product Information

• Purity: 95%