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15757-49-0 | 1H-Imidazo[5,1-c]-1,2,4-triazole-1,2(3H)-dicarboxylic acid, 5,7a-dihydro-5,5-dimethyl-3-(4-nitrophenyl)-7-phenyl-, 1,2-diethyl ester
CAS No: 15757-49-0 Catalog No: AG001PJD MDL No:
Product Description
Catalog Number:
AG001PJD
Chemical Name:
1H-Imidazo[5,1-c]-1,2,4-triazole-1,2(3H)-dicarboxylic acid, 5,7a-dihydro-5,5-dimethyl-3-(4-nitrophenyl)-7-phenyl-, 1,2-diethyl ester
CAS Number:
15757-49-0
Molecular Formula:
C24H27N5O6
Molecular Weight:
481.5011
IUPAC Name:
diethyl 5,5-dimethyl-3-(4-nitrophenyl)-7-phenyl-3,7a-dihydroimidazo[5,1-c][1,2,4]triazole-1,2-dicarboxylate
InChI:
InChI=1S/C24H27N5O6/c1-5-34-22(30)27-20(17-12-14-18(15-13-17)29(32)33)26-21(28(27)23(31)35-6-2)19(25-24(26,3)4)16-10-8-7-9-11-16/h7-15,20-21H,5-6H2,1-4H3
InChI Key:
UYISKVGFDIRBAZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1N(C(=O)OCC)C2N(C1c1ccc(cc1)[N+](=O)[O-])C(N=C2c1ccccc1)(C)C
NSC Number:
111574
Properties
Complexity:
844
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
481.196g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
481.509g/mol
Monoisotopic Mass:
481.196g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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