2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C19H21N5OS2 — CID 43027829

IUPAC2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCn1c(SCC(=O)N2CCCC2c2cccs2)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5OS2/c1-2-23-18(14-7-9-20-10-8-14)21-22-19(23)27-13-17(25)24-11-3-5-15(24)16-6-4-12-26-16/h4,6-10,12,15H,2-3,5,11,13H2,1H3
InChIKeyLTXWJUPYBANSHH-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.88
Rot. Bonds6

About 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 43027829) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID43027829
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCn1c(SCC(=O)N2CCCC2c2cccs2)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5OS2/c1-2-23-18(14-7-9-20-10-8-14)21-22-19(23)27-13-17(25)24-11-3-5-15(24)16-6-4-12-26-16/h4,6-10,12,15H,2-3,5,11,13H2,1H3
InChIKeyLTXWJUPYBANSHH-UHFFFAOYSA-N
XLogP3.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8575407
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41012822
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8883020
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813578
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027782
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94180298
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813605

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 43027829) is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CCn1c(SCC(=O)N2CCCC2c2cccs2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is LTXWJUPYBANSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-2-23-18(14-7-9-20-10-8-14)21-22-19(23)27-13-17(25)24-11-3-5-15(24)16-6-4-12-26-16/h4,6-10,12,15H,2-3,5,11,13H2,1H3.
What are the key properties of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 399.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 43027829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).