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Home > Other Heterocycles > 171668-03-4
171668-03-4 | 1-[4-(4-METHYLPHENYL)-2-PHENYL-1,5,7,9-TETRAZABICYCLO[4.3.0]NONA-3,5,7 -TRIEN-8-YL]PYRROLIDINE-2,5-DIONE
CAS No: 171668-03-4 Catalog No: AG007DSD MDL No:
Product Description
Catalog Number:
AG007DSD
Chemical Name:
1-[4-(4-METHYLPHENYL)-2-PHENYL-1,5,7,9-TETRAZABICYCLO[4.3.0]NONA-3,5,7 -TRIEN-8-YL]PYRROLIDINE-2,5-DIONE
CAS Number:
171668-03-4
Molecular Formula:
C22H19N5O2
Molecular Weight:
385.4186
IUPAC Name:
1-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
InChI:
InChI=1S/C22H19N5O2/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-21(23-17)24-22(25-27)26-19(28)11-12-20(26)29/h2-10,13,18H,11-12H2,1H3,(H,23,24,25)
InChI Key:
NHDVAVZCKCCAJY-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C1=CC(n2c(=N1)nc([nH]2)N1C(=O)CCC1=O)c1ccccc1
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.154g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
385.427g/mol
Monoisotopic Mass:
385.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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