2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-ethyl-1,3,4-thiadiazole

• ChemBase ID: 506779
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: n1nc(cn1Cc1nnc(s1)CC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nnn(c1)Cc1nnc(s1)CC
• InChI: InChI=1S/C15H17N5O2S/c1-4-14-17-18-15(23-14)9-20-8-11(16-19-20)10-5-6-12(21-2)13(7-10)22-3/h5-8H,4,9H2,1-3H3
• InChIKey: FBPGWIQLUYFGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-ethyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-{[4-(3,4-dimethoxyphenyl)-1,2,3-triazol-1-yl]methyl}-5-ethyl-1,3,4-thiadiazole
• Synonyms: 2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-5-ethyl-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.134243
• LogD (pH = 7.4): 2.1342494
• Log P: 2.1342494
• Molar Refractivity: 99.3474 cm^3
• Polarizability: 34.136505 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.34
• LOG S: -2.76
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 6