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

C21H22F3N6+ — CID 7201534

IUPAC1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESCc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N6/c1-16-5-7-18(8-6-16)30-20(25-26-27-30)9-10-28-11-13-29(14-12-28)19-4-2-3-17(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/p+1/b10-9+
InChIKeyYQTOHCCRONJUSC-MDZDMXLPSA-O
MW415.44 g/mol
LogP2.37
Rot. Bonds4

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

1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 7201534) has the molecular formula C21H22F3N6+ and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID7201534
Molecular FormulaC21H22F3N6+
Molecular Weight415.44 g/mol
Exact Mass415.19
IUPAC Name1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESCc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N6/c1-16-5-7-18(8-6-16)30-20(25-26-27-30)9-10-28-11-13-29(14-12-28)19-4-2-3-17(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/p+1/b10-9+
InChIKeyYQTOHCCRONJUSC-MDZDMXLPSA-O
XLogP2.37
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7225538
1-[(Z)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 92909735
1-[(E)-2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 6261307
[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 36995955
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6963286
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
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
[5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769459

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 7201534) is 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is Cc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is YQTOHCCRONJUSC-MDZDMXLPSA-O. The full InChI is InChI=1S/C21H21F3N6/c1-16-5-7-18(8-6-16)30-20(25-26-27-30)9-10-28-11-13-29(14-12-28)19-4-2-3-17(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/p+1/b10-9+.
What are the key properties of 1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 415.44 g/mol, XLogP of 2.37, 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-(4-methylphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 7201534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).