2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C17H13F3N4O2S — CID 2216611

IUPAC2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)12-8-4-5-9-13(12)21-14(25)10-27-16-23-22-15(26)24(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,22,26)
InChIKeyLYCOQXFPIXOWCM-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.31
Rot. Bonds5

About 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2216611) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2216611
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)12-8-4-5-9-13(12)21-14(25)10-27-16-23-22-15(26)24(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,22,26)
InChIKeyLYCOQXFPIXOWCM-UHFFFAOYSA-N
XLogP3.31
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2216611) is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LYCOQXFPIXOWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-17(19,20)12-8-4-5-9-13(12)21-14(25)10-27-16-23-22-15(26)24(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,22,26).
What are the key properties of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 394.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2216611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).