1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone

C25H24ClN6O2+ — CID 3080231

IUPAC1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN6O2/c26-19-10-12-21(13-11-19)31-27-25(22-8-4-5-9-23(22)33)28-32(31)24(34)18-29-14-16-30(17-15-29)20-6-2-1-3-7-20/h1-13H,14-18H2/p+1
InChIKeyIOZUXBMVABEDKL-UHFFFAOYSA-O
MW475.96 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone

1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3080231) has the molecular formula C25H24ClN6O2+ and a molecular weight of 475.96 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3080231
Molecular FormulaC25H24ClN6O2+
Molecular Weight475.96 g/mol
Exact Mass475.16
IUPAC Name1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN6O2/c26-19-10-12-21(13-11-19)31-27-25(22-8-4-5-9-23(22)33)28-32(31)24(34)18-29-14-16-30(17-15-29)20-6-2-1-3-7-20/h1-13H,14-18H2/p+1
InChIKeyIOZUXBMVABEDKL-UHFFFAOYSA-O
XLogP3.04
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2H-Tetrazolium, 3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-2-((4-phenyl-1-piperazinyl)acetyl)-, chloride
CID 3080230
2H-Tetrazolium, 3-(4-chlorophenyl)-5-(4-(dimethylamino)phenyl)-2-(2-hydroxybenzoyl)-, iodide
CID 24846459
4-Phenyl-1-piperazineacetic acid (((2-chlorophenyl)azo)(2-hydroxyphenyl)methylene)hydrazide
CID 135599782
4-Phenyl-1-piperazineacetic acid (((3-chlorophenyl)azo)(2-hydroxyphenyl)methylene)hydrazide
CID 135599783
4-Phenyl-1-piperazineacetic acid (((4-chlorophenyl)azo)(2-hydroxyphenyl)methylene)hydrazide
CID 135599784
[3-(4-Chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
CID 24846460
2-[5-(4-Chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 78823933
2-[5-(4-Chlorophenyl)tetrazol-2-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800373
2-[5-(4-Chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800579
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-1H-tetrazol-1-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
CID 136218179
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-1H-tetrazol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 136218180
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 137127391

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 3080231) is 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IOZUXBMVABEDKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN6O2/c26-19-10-12-21(13-11-19)31-27-25(22-8-4-5-9-23(22)33)28-32(31)24(34)18-29-14-16-30(17-15-29)20-6-2-1-3-7-20/h1-13H,14-18H2/p+1.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 475.96 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3080231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).