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114048-98-5 | 1,2,4-Triazolidine-4-propanoic acid, 3,5-dioxo-, ethyl ester
CAS No: 114048-98-5 Catalog No: AG000AET MDL No:
Product Description
Catalog Number:
AG000AET
Chemical Name:
1,2,4-Triazolidine-4-propanoic acid, 3,5-dioxo-, ethyl ester
CAS Number:
114048-98-5
Molecular Formula:
C7H11N3O4
Molecular Weight:
201.1799
IUPAC Name:
ethyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
InChI:
InChI=1S/C7H11N3O4/c1-2-14-5(11)3-4-10-6(12)8-9-7(10)13/h2-4H2,1H3,(H,8,12)(H,9,13)
InChI Key:
VSVLABLSOPDHRZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCn1c(=O)[nH][nH]c1=O
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.075g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
201.182g/mol
Monoisotopic Mass:
201.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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