1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C20H20F3N6+ — CID 7225538

IUPAC1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](/C=C/c3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)16-5-4-8-18(15-16)28-13-11-27(12-14-28)10-9-19-24-25-26-29(19)17-6-2-1-3-7-17/h1-10,15H,11-14H2/p+1/b10-9+
InChIKeyLPYIXKQEUAAUIK-MDZDMXLPSA-O
MW401.42 g/mol
LogP2.06
Rot. Bonds4

About 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 7225538) has the molecular formula C20H20F3N6+ and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID7225538
Molecular FormulaC20H20F3N6+
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](/C=C/c3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C20H19F3N6/c21-20(22,23)16-5-4-8-18(15-16)28-13-11-27(12-14-28)10-9-19-24-25-26-29(19)17-6-2-1-3-7-17/h1-10,15H,11-14H2/p+1/b10-9+
InChIKeyLPYIXKQEUAAUIK-MDZDMXLPSA-O
XLogP2.06
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7201534
1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium
CID 7225537
1-[(E)-2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 6261307
1-[(Z)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 92909735
1-(4-fluorophenyl)-4-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]piperazine
CID 6062005
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methanamine;hydrochloride
CID 72716165
5-ethenyl-1-phenyltetrazole
CID 12753529
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 7225538) is 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is FC(F)(F)c1cccc(N2CC[NH+](/C=C/c3nnnn3-c3ccccc3)CC2)c1.
What is the InChIKey of 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is LPYIXKQEUAAUIK-MDZDMXLPSA-O. The full InChI is InChI=1S/C20H19F3N6/c21-20(22,23)16-5-4-8-18(15-16)28-13-11-27(12-14-28)10-9-19-24-25-26-29(19)17-6-2-1-3-7-17/h1-10,15H,11-14H2/p+1/b10-9+.
What are the key properties of 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 401.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 7225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).