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

C20H22ClN6+ — CID 7225537

IUPAC1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium
SMILESCc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClN6/c1-16-5-7-18(8-6-16)27-20(22-23-24-27)9-10-25-11-13-26(14-12-25)19-4-2-3-17(21)15-19/h2-10,15H,11-14H2,1H3/p+1/b10-9+
InChIKeyBXGYXOJLYFDXTB-MDZDMXLPSA-O
MW381.89 g/mol
LogP2.00
Rot. Bonds4

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

1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium (PubChem CID 7225537) has the molecular formula C20H22ClN6+ and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium
PubChem CID7225537
Molecular FormulaC20H22ClN6+
Molecular Weight381.89 g/mol
Exact Mass381.16
IUPAC Name1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium
SMILESCc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClN6/c1-16-5-7-18(8-6-16)27-20(22-23-24-27)9-10-25-11-13-26(14-12-25)19-4-2-3-17(21)15-19/h2-10,15H,11-14H2,1H3/p+1/b10-9+
InChIKeyBXGYXOJLYFDXTB-MDZDMXLPSA-O
XLogP2.00
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.00
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-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7225538
1-(4-methylphenyl)-5-[(Z)-2-pyrrolidin-1-ylethenyl]tetrazole
CID 92956545
4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline
CID 5368531
N,N-dimethyl-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenamine
CID 557780
5-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)tetrazole
CID 6457710
1-[(E)-2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 6261307
1-phenyl-5-(2-pyrrolidin-1-ylethenyl)tetrazole
CID 2825325
diethyl-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]azanium
CID 7177115
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[(Z)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 92909735
4-(3-chlorophenyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907438

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium?
The IUPAC name of 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium (CID 7225537) is 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium is Cc1ccc(-n2nnnc2/C=C/[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium?
The InChIKey is BXGYXOJLYFDXTB-MDZDMXLPSA-O. The full InChI is InChI=1S/C20H21ClN6/c1-16-5-7-18(8-6-16)27-20(22-23-24-27)9-10-25-11-13-26(14-12-25)19-4-2-3-17(21)15-19/h2-10,15H,11-14H2,1H3/p+1/b10-9+.
What are the key properties of 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium?
1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium has a molecular weight of 381.89 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazin-4-ium is sourced from PubChem (CID 7225537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).