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2904-28-1 | 1,3,5-Triazine-1,3,5(2H,4H,6H)-tripropanenitrile, 2,4,6-trioxo-
CAS No: 2904-28-1 Catalog No: AG002VAY MDL No:
Product Description
Catalog Number:
AG002VAY
Chemical Name:
1,3,5-Triazine-1,3,5(2H,4H,6H)-tripropanenitrile, 2,4,6-trioxo-
CAS Number:
2904-28-1
Molecular Formula:
C12H12N6O3
Molecular Weight:
288.2621
IUPAC Name:
3-[3,5-bis(2-cyanoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanenitrile
InChI:
InChI=1S/C12H12N6O3/c13-4-1-7-16-10(19)17(8-2-5-14)12(21)18(11(16)20)9-3-6-15/h1-3,7-9H2
InChI Key:
UUBUCLKOQKIWKA-UHFFFAOYSA-N
SMILES:
N#CCCn1c(=O)n(CCC#N)c(=O)n(c1=O)CCC#N
NSC Number:
11695
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.097g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.267g/mol
Monoisotopic Mass:
288.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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