3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 407901
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n12c(sc(n1)c1cc(c(c(c1)C)OC)C)nnc2C1CC1
• Canonical SMILES: COc1c(C)cc(cc1C)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H16N4OS/c1-8-6-11(7-9(2)12(8)20-3)14-18-19-13(10-4-5-10)16-17-15(19)21-14/h6-7,10H,4-5H2,1-3H3
• InChIKey: YRPKHHLNTHFAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopropyl-6-(4-methoxy-3,5-dimethylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6190462
• LogD (pH = 7.4): 3.619048
• Log P: 3.6190484
• Molar Refractivity: 115.3124 cm^3
• Polarizability: 31.278427 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.53
• LOG S: -4.41
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3