2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide

C23H16F4N4O2S — CID 55447493

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H16F4N4O2S/c24-17-11-5-4-10-16(17)21-29-30-22(31(21)15-8-2-1-3-9-15)34-14-20(32)28-18-12-6-7-13-19(18)33-23(25,26)27/h1-13H,14H2,(H,28,32)
InChIKeyMCLHOYQKEIAYKR-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.70
Rot. Bonds7

About 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 55447493) has the molecular formula C23H16F4N4O2S and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID55447493
Molecular FormulaC23H16F4N4O2S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H16F4N4O2S/c24-17-11-5-4-10-16(17)21-29-30-22(31(21)15-8-2-1-3-9-15)34-14-20(32)28-18-12-6-7-13-19(18)33-23(25,26)27/h1-13H,14H2,(H,28,32)
InChIKeyMCLHOYQKEIAYKR-UHFFFAOYSA-N
XLogP5.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propoxyphenyl)acetamide
CID 16546925
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 55418151
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28698663
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3609394
N-(2-methoxyphenyl)-2-[(5-naphthalen-1-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1300576
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
N-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26895022
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(triazol-1-yl)phenyl]acetamide
CID 112835229

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 55447493) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MCLHOYQKEIAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2S/c24-17-11-5-4-10-16(17)21-29-30-22(31(21)15-8-2-1-3-9-15)34-14-20(32)28-18-12-6-7-13-19(18)33-23(25,26)27/h1-13H,14H2,(H,28,32).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 55447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).