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Home > Nitro Compounds > 332912-69-3
332912-69-3 | 2-[5-(4-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS No: 332912-69-3 Catalog No: AG01EVCQ MDL No:
Product Description
Catalog Number:
AG01EVCQ
Chemical Name:
2-[5-(4-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS Number:
332912-69-3
Molecular Formula:
C25H23N5O5S
Molecular Weight:
505.5456
IUPAC Name:
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
InChI:
InChI=1S/C25H23N5O5S/c1-17-8-9-18(14-22(17)30(32)33)26-24(31)16-36-25-28-27-23(29(25)19-6-4-3-5-7-19)15-35-21-12-10-20(34-2)11-13-21/h3-14H,15-16H2,1-2H3,(H,26,31)
InChI Key:
PJWAXBKANUDDDK-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)OCc1nnc(n1c1ccccc1)SCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.142g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
505.549g/mol
Monoisotopic Mass:
505.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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