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78409-68-4 | 1,2,4-Triazolidine-3,5-dione, 4-(3-chloropropyl)-
CAS No: 78409-68-4 Catalog No: AG0053JQ MDL No:
Product Description
Catalog Number:
AG0053JQ
Chemical Name:
1,2,4-Triazolidine-3,5-dione, 4-(3-chloropropyl)-
CAS Number:
78409-68-4
Molecular Formula:
C5H8ClN3O2
Molecular Weight:
177.5889
IUPAC Name:
4-(3-chloropropyl)-1,2,4-triazolidine-3,5-dione
InChI:
InChI=1S/C5H8ClN3O2/c6-2-1-3-9-4(10)7-8-5(9)11/h1-3H2,(H,7,10)(H,8,11)
InChI Key:
XIPDAKMCIYBABZ-UHFFFAOYSA-N
SMILES:
ClCCCn1c(=O)[nH][nH]c1=O
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.031g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
177.588g/mol
Monoisotopic Mass:
177.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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