2-methyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,3,4-thiadiazole

• ChemBase ID: 767832
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: c1(nnc(s1)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C11H9N5S/c1-8-14-15-11(17-8)9-3-2-4-10(5-9)16-6-12-13-7-16/h2-7H,1H3
• InChIKey: HVZFTCZIENKVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69869745
• LogD (pH = 7.4): 0.69883794
• Log P: 0.6988397
• Molar Refractivity: 89.0961 cm^3
• Polarizability: 25.48221 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -1.28
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2