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Basic Information
CAS No.: 145026-88-6
Name: 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4- triazole-1-carboxamide
Molecular Structure:
Molecular Structure of 145026-88-6 (3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4- triazole-1-carboxamide)
Formula: C12H11F3N4O6S
Molecular Weight: 396.304
Synonyms: 3-Methoxy-4-methyl-5-oxo-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide;4,5-Dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-1H-1,2,4-triazole-1-carboxamide;
Density: 1.652 g/cm3
PSA: 133.39000
LogP: 1.72080
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Specification

The 1H-1,2,4-Triazole-1-carboxamide,4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-, with the CAS registry number 145026-88-6, is also known as 4,5-Dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-1H-1,2,4-triazole-1-carboxamide. This chemical's molecular formula is C12H11F3N4O6S and molecular weight is 396.30. What's more, its systematic name is 3-Methoxy-4-methyl-5-oxo-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide. Its classification codes are: (1)Pesticide; (2)TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of 1H-1,2,4-Triazole-1-carboxamide,4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]- are: (1)ACD/LogP: 1.209; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.57; (8)ACD/KOC (pH 7.4): 1.13; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 125.99 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 80.78 cm3; (15)Molar Volume: 239.934 cm3; (16)Polarizability: 32.024×10-24cm3; (17)Surface Tension: 52.88 dyne/cm; (18)Density: 1.652 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C(\OC)=N/N2C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F)C
(2)Std. InChI: InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)
(3)Std. InChIKey: GINFBXXYGUODAT-UHFFFAOYSA-N