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113835-31-7 | 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-, mixt. with β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol (9CI)
CAS No: 113835-31-7 Catalog No: AG0009UD MDL No:
Product Description
Catalog Number:
AG0009UD
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-, mixt. with β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol (9CI)
CAS Number:
113835-31-7
Molecular Formula:
C23H26Cl4N4O4S
Molecular Weight:
596.3539
IUPAC Name:
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
InChI:
InChI=1S/C14H18ClN3O2.C9H8Cl3NO2S/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h4-9,12-13,19H,1-3H3;1-2,5-6H,3-4H2
InChI Key:
UALPCOWDOALUSD-UHFFFAOYSA-N
SMILES:
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl.OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
596.04g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
596.345g/mol
Monoisotopic Mass:
594.043g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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