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Home > Nitro Compounds > 332101-77-6
332101-77-6 | 2-(2-Benzoyl-5-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-nitro-phenyl)-acetamide
CAS No: 332101-77-6 Catalog No: AG01EV2M MDL No:
Product Description
Catalog Number:
AG01EV2M
Chemical Name:
2-(2-Benzoyl-5-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-nitro-phenyl)-acetamide
CAS Number:
332101-77-6
Molecular Formula:
C23H17N5O4S
Molecular Weight:
459.4772
IUPAC Name:
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
InChI:
InChI=1S/C23H17N5O4S/c29-20(24-18-12-7-13-19(14-18)28(31)32)15-33-23-25-21(16-8-3-1-4-9-16)26-27(23)22(30)17-10-5-2-6-11-17/h1-14H,15H2,(H,24,29)
InChI Key:
CZUVNIFKZPKCFK-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])CSc1nc(nn1C(=O)c1ccccc1)c1ccccc1
Properties
Complexity:
693
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.1g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
459.48g/mol
Monoisotopic Mass:
459.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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