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

C25H24Cl2N6O2 — CID 3080230

IUPAC1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C25H23ClN6O2.ClH/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;1H
InChIKeyXCJVEDAWPUDMLA-UHFFFAOYSA-N
MW511.41 g/mol
LogP0.05
Rot. Bonds5

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

1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride (PubChem CID 3080230) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
PubChem CID3080230
Molecular FormulaC25H24Cl2N6O2
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Name1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C25H23ClN6O2.ClH/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;1H
InChIKeyXCJVEDAWPUDMLA-UHFFFAOYSA-N
XLogP0.05
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 50.05
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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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 chloride?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride (CID 3080230) is 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride is O=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2O)n[n+]1-c1ccc(Cl)cc1.[Cl-].
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
The InChIKey is XCJVEDAWPUDMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2.ClH/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;1H.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride has a molecular weight of 511.41 g/mol, XLogP of 0.05, 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 chloride is sourced from PubChem (CID 3080230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).