1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H20ClN5OS2 — CID 43811982

IUPAC1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS2/c1-2-28-20(12-24-21-25-18(13-30-21)15-6-4-3-5-7-15)26-27-22(28)31-14-19(29)16-8-10-17(23)11-9-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)
InChIKeyGYEJWMIKVNRHCN-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.66
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43811982) has the molecular formula C22H20ClN5OS2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43811982
Molecular FormulaC22H20ClN5OS2
Molecular Weight470.02 g/mol
Exact Mass469.08
IUPAC Name1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS2/c1-2-28-20(12-24-21-25-18(13-30-21)15-6-4-3-5-7-15)26-27-22(28)31-14-19(29)16-8-10-17(23)11-9-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)
InChIKeyGYEJWMIKVNRHCN-UHFFFAOYSA-N
XLogP5.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]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-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1440565
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43811993
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126348862
N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124579003
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126065239
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642520
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19634563
N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23857854
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1082112
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43811982) is 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GYEJWMIKVNRHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS2/c1-2-28-20(12-24-21-25-18(13-30-21)15-6-4-3-5-7-15)26-27-22(28)31-14-19(29)16-8-10-17(23)11-9-16/h3-11,13H,2,12,14H2,1H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 470.02 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43811982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).