1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone

C21H22ClN5O — CID 56528726

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H22ClN5O/c1-16-23-21(17-6-3-2-4-7-17)27(24-16)15-20(28)26-12-10-25(11-13-26)19-9-5-8-18(22)14-19/h2-9,14H,10-13,15H2,1H3
InChIKeyUYXAAZYPPNSUKV-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 56528726) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
PubChem CID56528726
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H22ClN5O/c1-16-23-21(17-6-3-2-4-7-17)27(24-16)15-20(28)26-12-10-25(11-13-26)19-9-5-8-18(22)14-19/h2-9,14H,10-13,15H2,1H3
InChIKeyUYXAAZYPPNSUKV-UHFFFAOYSA-N
XLogP3.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 142843237
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethanone
CID 110648973
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 3573553
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46448814
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-1-yl)ethanone
CID 142843319
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylimidazol-1-yl)propan-1-one
CID 44594642
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone (CID 56528726) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(-c2ccccc2)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is UYXAAZYPPNSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-16-23-21(17-6-3-2-4-7-17)27(24-16)15-20(28)26-12-10-25(11-13-26)19-9-5-8-18(22)14-19/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 395.89 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56528726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).