5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

C23H23F3N6S — CID 14952940

IUPAC5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6S/c1-2-3-10-21-27-14-18(32(21)15-16-7-4-5-9-20(16)23(24,25)26)12-17(22-28-30-31-29-22)13-19-8-6-11-33-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,28,29,30,31)/b17-12+
InChIKeyONYYRAQAQCFGMS-SFQUDFHCSA-N
MW472.54 g/mol
LogP5.65
Rot. Bonds9

About 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 14952940) has the molecular formula C23H23F3N6S and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID14952940
Molecular FormulaC23H23F3N6S
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6S/c1-2-3-10-21-27-14-18(32(21)15-16-7-4-5-9-20(16)23(24,25)26)12-17(22-28-30-31-29-22)13-19-8-6-11-33-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,28,29,30,31)/b17-12+
InChIKeyONYYRAQAQCFGMS-SFQUDFHCSA-N
XLogP5.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (CID 14952940) is 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is CCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is ONYYRAQAQCFGMS-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H23F3N6S/c1-2-3-10-21-27-14-18(32(21)15-16-7-4-5-9-20(16)23(24,25)26)12-17(22-28-30-31-29-22)13-19-8-6-11-33-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,28,29,30,31)/b17-12+.
What are the key properties of 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 472.54 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-butyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 14952940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).