(2,1,3-benzoxadiazol-5-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 578054
• Molecular Formular: C12H14N6O
• Molecular Mass: 258.27916
• Monoisotopic Mass: 258.1229091
• SMILES: c12c(non1)ccc(c2)CNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C12H14N6O/c1-9(6-18-8-13-7-15-18)14-5-10-2-3-11-12(4-10)17-19-16-11/h2-4,7-9,14H,5-6H2,1H3
• InChIKey: YEUWEPXJCCJGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1498518
• LogD (pH = 7.4): -0.6150558
• Log P: 0.84125364
• Molar Refractivity: 81.9681 cm^3
• Polarizability: 27.303326 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -1.15
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5