4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

C24H19FN4OS — CID 16620335

IUPAC4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H19FN4OS/c25-20-13-8-17(9-14-20)10-15-22-27-24(29-28-22)31-16-18-6-11-19(12-7-18)23(30)26-21-4-2-1-3-5-21/h1-15H,16H2,(H,26,30)(H,27,28,29)/b15-10+
InChIKeyAEKQXDBKPDEOHM-XNTDXEJSSA-N
MW430.51 g/mol
LogP5.66
Rot. Bonds7

About 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 16620335) has the molecular formula C24H19FN4OS and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID16620335
Molecular FormulaC24H19FN4OS
Molecular Weight430.51 g/mol
Exact Mass430.13
IUPAC Name4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H19FN4OS/c25-20-13-8-17(9-14-20)10-15-22-27-24(29-28-22)31-16-18-6-11-19(12-7-18)23(30)26-21-4-2-1-3-5-21/h1-15H,16H2,(H,26,30)(H,27,28,29)/b15-10+
InChIKeyAEKQXDBKPDEOHM-XNTDXEJSSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 16620335) is 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is AEKQXDBKPDEOHM-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H19FN4OS/c25-20-13-8-17(9-14-20)10-15-22-27-24(29-28-22)31-16-18-6-11-19(12-7-18)23(30)26-21-4-2-1-3-5-21/h1-15H,16H2,(H,26,30)(H,27,28,29)/b15-10+.
What are the key properties of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 430.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 16620335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).