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

C23H25ClN4O3S — CID 46542676

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C23H25ClN4O3S/c1-15-6-8-17(12-18(15)24)28-14-25-26-23(28)32-13-22(29)27-10-4-5-19(27)16-7-9-20(30-2)21(11-16)31-3/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3
InChIKeyLEYWGHZUVOVCQB-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.70
Rot. Bonds7

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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46542676) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID46542676
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C23H25ClN4O3S/c1-15-6-8-17(12-18(15)24)28-14-25-26-23(28)32-13-22(29)27-10-4-5-19(27)16-7-9-20(30-2)21(11-16)31-3/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3
InChIKeyLEYWGHZUVOVCQB-UHFFFAOYSA-N
XLogP4.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-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-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 24668702
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55371359
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 24663674
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17430108
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873
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
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 55509103
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 46542676) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LEYWGHZUVOVCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-15-6-8-17(12-18(15)24)28-14-25-26-23(28)32-13-22(29)27-10-4-5-19(27)16-7-9-20(30-2)21(11-16)31-3/h6-9,11-12,14,19H,4-5,10,13H2,1-3H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 473.00 g/mol, XLogP of 4.70, 7 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-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46542676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).