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Home > Pyridines > 113518-49-3
113518-49-3 | Acetamide, N-(4-methoxyphenyl)-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 113518-49-3 Catalog No: AG0008UR MDL No:
Product Description
Catalog Number:
AG0008UR
Chemical Name:
Acetamide, N-(4-methoxyphenyl)-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
113518-49-3
Molecular Formula:
C22H19N5O2S
Molecular Weight:
417.4836
IUPAC Name:
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C22H19N5O2S/c1-29-19-9-7-17(8-10-19)24-20(28)15-30-22-26-25-21(16-11-13-23-14-12-16)27(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,24,28)
InChI Key:
XJAYDFFYQVRWNZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)NC(=O)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.126g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
417.487g/mol
Monoisotopic Mass:
417.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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