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126198-65-0 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-, mixt. with ethyl 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]propanoate (9CI)
CAS No: 126198-65-0 Catalog No: AG000SB4 MDL No:
Product Description
Catalog Number:
AG000SB4
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-, mixt. with ethyl 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]propanoate (9CI)
CAS Number:
126198-65-0
Molecular Formula:
C28H20Cl6N4O7
Molecular Weight:
737.1990
IUPAC Name:
1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
InChI:
InChI=1S/C18H16ClNO5.C10H4Cl5N3O2/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20/h4-11H,3H2,1-2H3;1-3H,(H,19,20)
InChI Key:
ZGWQTZKIEJCSPH-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)n1nc(nc1C(Cl)(Cl)Cl)C(=O)O.CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
Properties
Complexity:
824
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
735.943g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
737.189g/mol
Monoisotopic Mass:
733.946g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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