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Home > Nitro Compounds > 500211-68-7
500211-68-7 | N-(2-Methyl-5-nitro-phenyl)-2-[5-(4-nitro-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CAS No: 500211-68-7 Catalog No: AG01F2PI MDL No:
Product Description
Catalog Number:
AG01F2PI
Chemical Name:
N-(2-Methyl-5-nitro-phenyl)-2-[5-(4-nitro-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CAS Number:
500211-68-7
Molecular Formula:
C24H20N6O5S
Molecular Weight:
504.5178
IUPAC Name:
N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI:
InChI=1S/C24H20N6O5S/c1-15-3-8-18(9-4-15)28-23(17-6-11-19(12-7-17)29(32)33)26-27-24(28)36-14-22(31)25-21-13-20(30(34)35)10-5-16(21)2/h3-13H,14H2,1-2H3,(H,25,31)
InChI Key:
TXJGUBOGSHVMTL-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])nnc1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
778
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.122g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
504.521g/mol
Monoisotopic Mass:
504.122g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
177A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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