Free Chemical Databases
-
[Synonyms]
NSC698389
NCI60_035242
[Structure]
[ Properties Computed from Structure]
Molecular Weight 336.52206 [g/mol] Molecular Formula C8H4Cl3N7O2 XLogP 2.1 H-Bond Donor 0 H-Bond Acceptor 8 Rotatable Bond Count 3 Exact Mass 334.949206 MonoIsotopic Mass 334.949206 Topological Polar Surface Area 105 Heavy Atom Count 20 Formal Charge 0 Complexity 442 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,
4-triazole
Canonical SMILES: C1=NN(C=N1)C(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])N2C=NC=N2
InChI: InChI=1/C8H4Cl3N7O2/c9-5(7(10)11)6(18(19)20)8(16-3-12-1-14-16)17-4-13-2-
15-17/h1-4H
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