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76995-65-8 | Thiocyanic acid, 4-(tetrahydro-1-oxo-3-thioxo-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenylester
CAS No: 76995-65-8 Catalog No: AG005F8M MDL No:
Product Description
Catalog Number:
AG005F8M
Chemical Name:
Thiocyanic acid, 4-(tetrahydro-1-oxo-3-thioxo-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenylester
CAS Number:
76995-65-8
Molecular Formula:
C12H12N4OS2
Molecular Weight:
292.3799
IUPAC Name:
[4-(1-ethyl-2-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl] thiocyanate
InChI:
InChI=1S/C12H12N4OS2/c1-3-15-12(18)16(11(17)14(15)2)9-4-6-10(7-5-9)19-8-13/h4-7H,3H2,1-2H3
InChI Key:
DPEGLNPYTHGXDI-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(cc1)n1c(=O)n(n(c1=S)CC)C
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.045g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
292.375g/mol
Monoisotopic Mass:
292.045g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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