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102433-77-2 | 1,2,4-Triazolidine-1,3-dicarboxylic acid, 3-benzoyl-5-phenyl-4-(phenylmethyl)-, 1,3-diethyl ester
CAS No: 102433-77-2 Catalog No: AG0007HH MDL No:
Product Description
Catalog Number:
AG0007HH
Chemical Name:
1,2,4-Triazolidine-1,3-dicarboxylic acid, 3-benzoyl-5-phenyl-4-(phenylmethyl)-, 1,3-diethyl ester
CAS Number:
102433-77-2
Molecular Formula:
C28H29N3O5
Molecular Weight:
487.5470
IUPAC Name:
diethyl 3-benzoyl-4-benzyl-5-phenyl-1,2,4-triazolidine-1,2-dicarboxylate
InChI:
InChI=1S/C28H29N3O5/c1-3-35-27(33)30-25(23-18-12-7-13-19-23)29(20-21-14-8-5-9-15-21)26(31(30)28(34)36-4-2)24(32)22-16-10-6-11-17-22/h5-19,25-26H,3-4,20H2,1-2H3
InChI Key:
NONHTQOVGNIYIO-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1NC(N(C1c1ccccc1)Cc1ccccc1)(C(=O)OCC)C(=O)c1ccccc1
NSC Number:
103872
Properties
Complexity:
744
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
487.211g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
487.556g/mol
Monoisotopic Mass:
487.211g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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