3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

C20H11F3N4OS — CID 59145462

IUPAC3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cnc34)no2)cc1-c1ccccc1
InChIInChI=1S/C20H11F3N4OS/c21-20(22,23)17-13(11-5-2-1-3-6-11)9-15(29-17)19-26-18(27-28-19)12-7-4-8-14-16(12)25-10-24-14/h1-10H,(H,24,25)
InChIKeyGTOYEWFBCFTNOX-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.03
Rot. Bonds3

About 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 59145462) has the molecular formula C20H11F3N4OS and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID59145462
Molecular FormulaC20H11F3N4OS
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cnc34)no2)cc1-c1ccccc1
InChIInChI=1S/C20H11F3N4OS/c21-20(22,23)17-13(11-5-2-1-3-6-11)9-15(29-17)19-26-18(27-28-19)12-7-4-8-14-16(12)25-10-24-14/h1-10H,(H,24,25)
InChIKeyGTOYEWFBCFTNOX-UHFFFAOYSA-N
XLogP6.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 59145462) is 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is FC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cnc34)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is GTOYEWFBCFTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4OS/c21-20(22,23)17-13(11-5-2-1-3-6-11)9-15(29-17)19-26-18(27-28-19)12-7-4-8-14-16(12)25-10-24-14/h1-10H,(H,24,25).
What are the key properties of 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 412.40 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59145462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).