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872722-39-9 | 1,2,4-Triazine-3,5(2H,4H)-dione, 2-[(2E)-4-(acetyloxy)-2-butenyl]-
CAS No: 872722-39-9 Catalog No: AG004I9D MDL No:
Product Description
Catalog Number:
AG004I9D
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, 2-[(2E)-4-(acetyloxy)-2-butenyl]-
CAS Number:
872722-39-9
Molecular Formula:
C9H11N3O4
Molecular Weight:
225.2013
IUPAC Name:
4-(3,5-dioxo-1,2,4-triazin-2-yl)but-2-enyl acetate
InChI:
InChI=1S/C9H11N3O4/c1-7(13)16-5-3-2-4-12-9(15)11-8(14)6-10-12/h2-3,6H,4-5H2,1H3,(H,11,14,15)
InChI Key:
LOMCVIBNJVYAJR-UHFFFAOYSA-N
SMILES:
CC(=O)OC/C=C/Cn1ncc(=O)[nH]c1=O
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.075g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.204g/mol
Monoisotopic Mass:
225.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.5
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