2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone

C23H26ClN5OS2 — CID 46479973

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(CCSc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5OS2/c1-18-7-8-19(15-21(18)24)29-17-25-26-23(29)32-16-22(30)28-11-9-27(10-12-28)13-14-31-20-5-3-2-4-6-20/h2-8,15,17H,9-14,16H2,1H3
InChIKeyXXMVOTSQBALUIX-UHFFFAOYSA-N
MW488.08 g/mol
LogP4.26
Rot. Bonds8

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone (PubChem CID 46479973) has the molecular formula C23H26ClN5OS2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
PubChem CID46479973
Molecular FormulaC23H26ClN5OS2
Molecular Weight488.08 g/mol
Exact Mass487.13
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(CCSc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5OS2/c1-18-7-8-19(15-21(18)24)29-17-25-26-23(29)32-16-22(30)28-11-9-27(10-12-28)13-14-31-20-5-3-2-4-6-20/h2-8,15,17H,9-14,16H2,1H3
InChIKeyXXMVOTSQBALUIX-UHFFFAOYSA-N
XLogP4.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 33137430
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 60515208
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55504114
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24663652
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone (CID 46479973) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCN(CCSc3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone?
The InChIKey is XXMVOTSQBALUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS2/c1-18-7-8-19(15-21(18)24)29-17-25-26-23(29)32-16-22(30)28-11-9-27(10-12-28)13-14-31-20-5-3-2-4-6-20/h2-8,15,17H,9-14,16H2,1H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone has a molecular weight of 488.08 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46479973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).