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Home > Pyridines > 113518-47-1
113518-47-1 | 2-(4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-o-tolyl-acetamide
CAS No: 113518-47-1 Catalog No: AG01F41K MDL No:
Product Description
Catalog Number:
AG01F41K
Chemical Name:
2-(4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-o-tolyl-acetamide
CAS Number:
113518-47-1
Molecular Formula:
C22H19N5OS
Molecular Weight:
401.4842
IUPAC Name:
N-(2-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C22H19N5OS/c1-16-7-5-6-10-19(16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,24,28)
InChI Key:
VDGVMKWFPVTEKR-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.131g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.488g/mol
Monoisotopic Mass:
401.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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