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Home > Nitro Compounds > 332376-18-8
332376-18-8 | N-(4-Methyl-3-nitro-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 332376-18-8 Catalog No: AG01F2UD MDL No:
Product Description
Catalog Number:
AG01F2UD
Chemical Name:
N-(4-Methyl-3-nitro-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
332376-18-8
Molecular Formula:
C22H18N6O3S
Molecular Weight:
446.4817
IUPAC Name:
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C22H18N6O3S/c1-15-7-8-17(13-19(15)28(30)31)24-20(29)14-32-22-26-25-21(16-9-11-23-12-10-16)27(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,24,29)
InChI Key:
GGNFAEKGMDJNFU-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(c(c1)[N+](=O)[O-])C)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.116g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
446.485g/mol
Monoisotopic Mass:
446.116g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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