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1696088-59-1 | "4-(prop-2-yn-1-yl)-1,2,4-triazolidine-3,5-dione"
CAS No: 1696088-59-1 Catalog No: AG01FN5E MDL No:MFCD28153180
Product Description
Catalog Number:
AG01FN5E
Chemical Name:
"4-(prop-2-yn-1-yl)-1,2,4-triazolidine-3,5-dione"
CAS Number:
1696088-59-1
Molecular Formula:
C5H5N3O2
Molecular Weight:
139.1121
MDL Number:
MFCD28153180
IUPAC Name:
4-prop-2-ynyl-1,2,4-triazolidine-3,5-dione
InChI:
InChI=1S/C5H5N3O2/c1-2-3-8-4(9)6-7-5(8)10/h1H,3H2,(H,6,9)(H,7,10)
InChI Key:
FGDQXECEPUYKRC-UHFFFAOYSA-N
SMILES:
C#CCn1c(=O)[nH][nH]c1=O
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.038g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
139.114g/mol
Monoisotopic Mass:
139.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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