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

C22H23ClN4O2S — CID 24668702

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-8-9-17(12-19(15)23)27-14-24-25-22(27)30-13-21(28)26-10-4-7-20(26)16-5-3-6-18(11-16)29-2/h3,5-6,8-9,11-12,14,20H,4,7,10,13H2,1-2H3
InChIKeyWMNZOPPESRYYDQ-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.69
Rot. Bonds6

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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 24668702) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID24668702
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-8-9-17(12-19(15)23)27-14-24-25-22(27)30-13-21(28)26-10-4-7-20(26)16-5-3-6-18(11-16)29-2/h3,5-6,8-9,11-12,14,20H,4,7,10,13H2,1-2H3
InChIKeyWMNZOPPESRYYDQ-UHFFFAOYSA-N
XLogP4.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46542676
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-[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
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46700042
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56814450
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]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821

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-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 24668702) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)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-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1cccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WMNZOPPESRYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-15-8-9-17(12-19(15)23)27-14-24-25-22(27)30-13-21(28)26-10-4-7-20(26)16-5-3-6-18(11-16)29-2/h3,5-6,8-9,11-12,14,20H,4,7,10,13H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 442.97 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 24668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).