4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C16H12F4N4O2S — CID 22771765

IUPAC4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H12F4N4O2S/c17-13-4-6-14(7-5-13)27(25,26)23-15-21-10-24(22-15)9-11-2-1-3-12(8-11)16(18,19)20/h1-8,10H,9H2,(H,22,23)
InChIKeyHFYCIBRTQYMGPT-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.29
Rot. Bonds5

About 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771765) has the molecular formula C16H12F4N4O2S and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771765
Molecular FormulaC16H12F4N4O2S
Molecular Weight400.36 g/mol
Exact Mass400.06
IUPAC Name4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H12F4N4O2S/c17-13-4-6-14(7-5-13)27(25,26)23-15-21-10-24(22-15)9-11-2-1-3-12(8-11)16(18,19)20/h1-8,10H,9H2,(H,22,23)
InChIKeyHFYCIBRTQYMGPT-UHFFFAOYSA-N
XLogP3.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771765) is 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is HFYCIBRTQYMGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O2S/c17-13-4-6-14(7-5-13)27(25,26)23-15-21-10-24(22-15)9-11-2-1-3-12(8-11)16(18,19)20/h1-8,10H,9H2,(H,22,23).
What are the key properties of 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 400.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).