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101831-37-2 | Benzeneacetonitrile, 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-
CAS No: 101831-37-2 Catalog No: AG0005OI MDL No:MFCD00867203
Product Description
Catalog Number:
AG0005OI
Chemical Name:
Benzeneacetonitrile, 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-
CAS Number:
101831-37-2
Molecular Formula:
C17H9Cl3N4O2
Molecular Weight:
407.6380
MDL Number:
MFCD00867203
IUPAC Name:
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
InChI:
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
InChI Key:
ZSZFUDFOPOMEET-UHFFFAOYSA-N
SMILES:
N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl
NSC Number:
759642
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.979g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.635g/mol
Monoisotopic Mass:
405.979g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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