(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C21H22ClN5O — CID 24540168

IUPAC(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O/c1-16-23-20(24-27(16)19-9-7-18(22)8-10-19)21(28)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyDJDQUCUTXCULIH-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.19
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 24540168) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID24540168
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O/c1-16-23-20(24-27(16)19-9-7-18(22)8-10-19)21(28)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyDJDQUCUTXCULIH-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone 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

(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 17434566
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827255
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 87030566
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
(4-chlorophenyl)-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 46555232
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
CID 44891810

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 24540168) is (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is DJDQUCUTXCULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-16-23-20(24-27(16)19-9-7-18(22)8-10-19)21(28)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 395.89 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 24540168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).