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80037-01-0 | 1,2,4-Triazine-3,5(2H,4H)-dione,6-[(3-oxo-1-butenyl)thio]-, (E)- (9CI)
CAS No: 80037-01-0 Catalog No: AG0055GA MDL No:
Product Description
Catalog Number:
AG0055GA
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione,6-[(3-oxo-1-butenyl)thio]-, (E)- (9CI)
CAS Number:
80037-01-0
Molecular Formula:
C7H7N3O3S
Molecular Weight:
213.2138
IUPAC Name:
6-[(E)-3-oxobut-1-enyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
InChI:
InChI=1S/C7H7N3O3S/c1-4(11)2-3-14-6-5(12)8-7(13)10-9-6/h2-3H,1H3,(H2,8,10,12,13)/b3-2+
InChI Key:
FXIKNHHOILMHKX-NSCUHMNNSA-N
SMILES:
CC(=O)C=CSc1n[nH]c(=O)[nH]c1=O
NSC Number:
307174
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
213.021g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
213.211g/mol
Monoisotopic Mass:
213.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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