2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

C25H33ClN5O2+ — CID 25273215

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1
InChIKeyVRBKIVRKKCLPHA-UHFFFAOYSA-O
MW471.03 g/mol
LogP2.13
Rot. Bonds10

About 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 25273215) has the molecular formula C25H33ClN5O2+ and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID25273215
Molecular FormulaC25H33ClN5O2+
Molecular Weight471.03 g/mol
Exact Mass470.23
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIInChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1
InChIKeyVRBKIVRKKCLPHA-UHFFFAOYSA-O
XLogP2.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 71750977
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
CID 13369917
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
CID 13369924
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
CID 139051943
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 71750093
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one nitrate
CID 139052719
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(1-hydroxyethyl)-4-[2-(2,3,4,5,6-pentadeuteriophenoxy)ethyl]-1,2,4-triazol-3-one
CID 45359044
1-benzhydryl-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 161118423
4,5-dichloro-2-ethyl-1-(2-phenoxyethyl)imidazole
CID 17272657
1-[2-(3-chlorophenoxy)ethyl]-4-phenyltetrazol-5-one
CID 18098879
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4067221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 25273215) is 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is VRBKIVRKKCLPHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1.
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 471.03 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 25273215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).