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

C21H22ClN5O — CID 126801295

IUPAC1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nnc(-c3cccc(Cl)c3)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-16(28)25-10-12-26(13-11-25)21-24-23-20(18-8-5-9-19(22)14-18)27(21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3
InChIKeyDWXJVLHFVSJKJX-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.32
Rot. Bonds4

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

1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone (PubChem CID 126801295) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
PubChem CID126801295
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nnc(-c3cccc(Cl)c3)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClN5O/c1-16(28)25-10-12-26(13-11-25)21-24-23-20(18-8-5-9-19(22)14-18)27(21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3
InChIKeyDWXJVLHFVSJKJX-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(1-benzylbenzimidazol-2-yl)benzoyl]piperazin-1-yl]ethanone
CID 90040069
2-[3-(carboxymethylsulfanyl)-5-(3-chlorophenyl)-1,2,4-triazol-4-yl]acetic acid
CID 56694766
1-[4-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3168801
N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112777066
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
1-[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 34839345
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022
4-[4-[(3-methylphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]morpholine-2-carboxamide
CID 154765095

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone (CID 126801295) is 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nnc(-c3cccc(Cl)c3)n2Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The InChIKey is DWXJVLHFVSJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-16(28)25-10-12-26(13-11-25)21-24-23-20(18-8-5-9-19(22)14-18)27(21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone has a molecular weight of 395.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126801295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).