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

C25H24Cl2N6O — CID 3080238

IUPAC1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2)n[n+]1-c1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C25H24ClN6O.ClH/c26-21-10-7-13-23(18-21)31-27-25(20-8-3-1-4-9-20)28-32(31)24(33)19-29-14-16-30(17-15-29)22-11-5-2-6-12-22;/h1-13,18H,14-17,19H2;1H/q+1;/p-1
InChIKeyNDCBUMWANNLALZ-UHFFFAOYSA-M
MW495.41 g/mol
LogP0.34
Rot. Bonds5

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

1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride (PubChem CID 3080238) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
PubChem CID3080238
Molecular FormulaC25H24Cl2N6O
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Name1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESO=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2)n[n+]1-c1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C25H24ClN6O.ClH/c26-21-10-7-13-23(18-21)31-27-25(20-8-3-1-4-9-20)28-32(31)24(33)19-29-14-16-30(17-15-29)22-11-5-2-6-12-22;/h1-13,18H,14-17,19H2;1H/q+1;/p-1
InChIKeyNDCBUMWANNLALZ-UHFFFAOYSA-M
XLogP0.34
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
The IUPAC name of 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride (CID 3080238) is 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
The canonical SMILES for 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride is O=C(CN1CCN(c2ccccc2)CC1)n1nc(-c2ccccc2)n[n+]1-c1cccc(Cl)c1.[Cl-].
What is the InChIKey of 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
The InChIKey is NDCBUMWANNLALZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24ClN6O.ClH/c26-21-10-7-13-23(18-21)31-27-25(20-8-3-1-4-9-20)28-32(31)24(33)19-29-14-16-30(17-15-29)22-11-5-2-6-12-22;/h1-13,18H,14-17,19H2;1H/q+1;/p-1.
What are the key properties of 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride?
1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride has a molecular weight of 495.41 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone chloride is sourced from PubChem (CID 3080238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).