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332376-25-7 | 2-(4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-trifluoromethyl-phenyl)-acetamide
CAS No: 332376-25-7 Catalog No: AG01EV93 MDL No:
Product Description
Catalog Number:
AG01EV93
Chemical Name:
2-(4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-trifluoromethyl-phenyl)-acetamide
CAS Number:
332376-25-7
Molecular Formula:
C22H16F3N5OS
Molecular Weight:
455.4555
IUPAC Name:
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
InChI:
InChI=1S/C22H16F3N5OS/c23-22(24,25)17-8-4-5-9-18(17)27-19(31)14-32-21-29-28-20(15-10-12-26-13-11-15)30(21)16-6-2-1-3-7-16/h1-13H,14H2,(H,27,31)
InChI Key:
VDLSLZKLSGSRNA-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.103g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.459g/mol
Monoisotopic Mass:
455.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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