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

C21H21F3N4OS — CID 4602675

IUPAC4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N4OS/c1-20(2,3)14-9-7-13(8-10-14)18(29)25-12-17-26-27-19(30)28(17)16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyZSAULULFJHEEAI-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.18
Rot. Bonds4

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

4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4602675) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4602675
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N4OS/c1-20(2,3)14-9-7-13(8-10-14)18(29)25-12-17-26-27-19(30)28(17)16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyZSAULULFJHEEAI-UHFFFAOYSA-N
XLogP5.18
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.18
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 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 4602675) is 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ZSAULULFJHEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-20(2,3)14-9-7-13(8-10-14)18(29)25-12-17-26-27-19(30)28(17)16-6-4-5-15(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 434.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4602675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).