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Home > Nitro Compounds > 505065-03-2
505065-03-2 | N-(4-Nitro-phenyl)-2-(4-phenyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 505065-03-2 Catalog No: AG01F3PK MDL No:
Product Description
Catalog Number:
AG01F3PK
Chemical Name:
N-(4-Nitro-phenyl)-2-(4-phenyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
505065-03-2
Molecular Formula:
C23H19N5O3S
Molecular Weight:
445.4937
IUPAC Name:
2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
InChI:
InChI=1S/C23H19N5O3S/c1-16-6-5-7-17(14-16)22-25-26-23(27(22)19-8-3-2-4-9-19)32-15-21(29)24-18-10-12-20(13-11-18)28(30)31/h2-14H,15H2,1H3,(H,24,29)
InChI Key:
XRMKUGJLKGPRNU-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)[N+](=O)[O-])CSc1nnc(n1c1ccccc1)c1cccc(c1)C
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.121g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
445.497g/mol
Monoisotopic Mass:
445.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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