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Home > Nitro Compounds > 332922-45-9
332922-45-9 | 2-(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS No: 332922-45-9 Catalog No: AG01EVD8 MDL No:
Product Description
Catalog Number:
AG01EVD8
Chemical Name:
2-(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS Number:
332922-45-9
Molecular Formula:
C24H21N5O3S
Molecular Weight:
459.5202
IUPAC Name:
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
InChI:
InChI=1S/C24H21N5O3S/c1-17-12-13-19(15-21(17)29(31)32)25-23(30)16-33-24-27-26-22(14-18-8-4-2-5-9-18)28(24)20-10-6-3-7-11-20/h2-13,15H,14,16H2,1H3,(H,25,30)
InChI Key:
PVZPJEQWFAJEAZ-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(c(c1)[N+](=O)[O-])C)CSc1nnc(n1c1ccccc1)Cc1ccccc1
Properties
Complexity:
651
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.137g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
459.524g/mol
Monoisotopic Mass:
459.137g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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