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Home > Pyridines > 113518-46-0
113518-46-0 | Acetamide, N-phenyl-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 113518-46-0 Catalog No: AG0008US MDL No:
Product Description
Catalog Number:
AG0008US
Chemical Name:
Acetamide, N-phenyl-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
113518-46-0
Molecular Formula:
C21H17N5OS
Molecular Weight:
387.4576
IUPAC Name:
N-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C21H17N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1-14H,15H2,(H,23,27)
InChI Key:
DIAXBBNLCLLGBB-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.115g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
387.461g/mol
Monoisotopic Mass:
387.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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