(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H21ClN4O3S — CID 7836837

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3S/c1-2-23-17(13-5-7-14(19)8-6-13)20-21-18(23)27-12-16(25)26-11-15(24)22-9-3-4-10-22/h5-8H,2-4,9-12H2,1H3
InChIKeyGCXRSIQFQLKBDC-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.88
Rot. Bonds7

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7836837) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7836837
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3S/c1-2-23-17(13-5-7-14(19)8-6-13)20-21-18(23)27-12-16(25)26-11-15(24)22-9-3-4-10-22/h5-8H,2-4,9-12H2,1H3
InChIKeyGCXRSIQFQLKBDC-UHFFFAOYSA-N
XLogP2.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836816
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
[2-(methylamino)-2-oxoethyl] 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655729
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55318266
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836813
(4-pyrazol-1-ylphenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16571531

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7836837) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GCXRSIQFQLKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-2-23-17(13-5-7-14(19)8-6-13)20-21-18(23)27-12-16(25)26-11-15(24)22-9-3-4-10-22/h5-8H,2-4,9-12H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 408.91 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7836837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).