5-(5-methyl-1,3-oxazol-4-yl)-1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 669341
• Molecular Formular: C12H15N7O
• Molecular Mass: 273.2938
• Monoisotopic Mass: 273.13380814
• SMILES: c1(c2ncoc2C)n(nc(n1)Cn1ncnc1)C(C)C
• Canonical SMILES: Cc1ocnc1c1nc(nn1C(C)C)Cn1cncn1
• InChI: InChI=1S/C12H15N7O/c1-8(2)19-12(11-9(3)20-7-14-11)16-10(17-19)4-18-6-13-5-15-18/h5-8H,4H2,1-3H3
• InChIKey: GILAWNPPRUNJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methyl-1,3-oxazol-4-yl)-1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-isopropyl-5-(5-methyl-1,3-oxazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-isopropyl-5-(5-methyl-1,3-oxazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7815459
• LogD (pH = 7.4): 0.78175724
• Log P: 0.7817599
• Molar Refractivity: 106.0924 cm^3
• Polarizability: 27.071136 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.14
• LOG S: -2.62
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 4