Free Chemical Databases
-
[Synonyms]
NSC710765
NCI60_038957
[Structure]
[ Properties Computed from Structure]
Molecular Weight 251.222 [g/mol] Molecular Formula C8H5N5O3S XLogP 2.1 H-Bond Donor 0 H-Bond Acceptor 7 Rotatable Bond Count 1 Exact Mass 251.01131 MonoIsotopic Mass 251.01131 Topological Polar Surface Area 99.4 Heavy Atom Count 17 Formal Charge 0 Complexity 327 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: 3-methyl-6-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Canonical SMILES: CC1=NN=C2N1N=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI: InChI=1/C8H5N5O3S/c1-4-9-10-8-12(4)11-7(17-8)5-2-3-6(16-5)13(14)15/h2-
3H,1H3
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