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Home > Nitro Compounds > 500118-42-3
500118-42-3 | 2-[5-(4-Hydroxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-nitro-phenyl)-acetamide
CAS No: 500118-42-3 Catalog No: AG01EW6N MDL No:
Product Description
Catalog Number:
AG01EW6N
Chemical Name:
2-[5-(4-Hydroxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-nitro-phenyl)-acetamide
CAS Number:
500118-42-3
Molecular Formula:
C22H17N5O4S
Molecular Weight:
447.4665
IUPAC Name:
2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
InChI:
InChI=1S/C22H17N5O4S/c28-19-12-6-15(7-13-19)21-24-25-22(26(21)17-4-2-1-3-5-17)32-14-20(29)23-16-8-10-18(11-9-16)27(30)31/h1-13,28H,14H2,(H,23,29)
InChI Key:
GQJLZBOFONVOSS-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)[N+](=O)[O-])CSc1nnc(n1c1ccccc1)c1ccc(cc1)O
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.1g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
447.469g/mol
Monoisotopic Mass:
447.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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