3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

C17H12F4N4OS — CID 3334325

IUPAC3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C17H12F4N4OS/c18-12-5-1-3-10(7-12)15(26)22-9-14-23-24-16(27)25(14)13-6-2-4-11(8-13)17(19,20)21/h1-8H,9H2,(H,22,26)(H,24,27)
InChIKeyHBASCXUQIGBGJW-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.02
Rot. Bonds4

About 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3334325) has the molecular formula C17H12F4N4OS and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3334325
Molecular FormulaC17H12F4N4OS
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cccc(F)c1
InChIInChI=1S/C17H12F4N4OS/c18-12-5-1-3-10(7-12)15(26)22-9-14-23-24-16(27)25(14)13-6-2-4-11(8-13)17(19,20)21/h1-8H,9H2,(H,22,26)(H,24,27)
InChIKeyHBASCXUQIGBGJW-UHFFFAOYSA-N
XLogP4.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 3334325) is 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is HBASCXUQIGBGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4OS/c18-12-5-1-3-10(7-12)15(26)22-9-14-23-24-16(27)25(14)13-6-2-4-11(8-13)17(19,20)21/h1-8H,9H2,(H,22,26)(H,24,27).
What are the key properties of 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 396.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3334325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).