3-bromo-N,N-dimethyl-1-(3-methylbutyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 124918
• Molecular Formular: C9H17BrN4
• Molecular Mass: 261.16208
• Monoisotopic Mass: 260.06365856
• SMILES: c1(nc(nn1CCC(C)C)Br)N(C)C
• Canonical SMILES: CC(CCn1nc(nc1N(C)C)Br)C
• InChI: InChI=1S/C9H17BrN4/c1-7(2)5-6-14-9(13(3)4)11-8(10)12-14/h7H,5-6H2,1-4H3
• InChIKey: APQODKHAPMOJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dimethyl-1-(3-methylbutyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-bromo-N,N-dimethyl-2-(3-methylbutyl)-1,2,4-triazol-3-amine
• Synonyms: 3-bromo-1-isopentyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

Database IDs

• PubChem SID: 162219271
• PubChem CID: 52897356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.176396
• LogD (pH = 7.4): 3.1764014
• Log P: 3.1764014
• Molar Refractivity: 74.5571 cm^3
• Polarizability: 23.167557 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true