2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide

C20H18Cl2FN5O2S — CID 3894217

IUPAC2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN5O2S/c1-2-28-17(10-18(29)25-16-6-4-3-5-13(16)21)26-27-20(28)31-11-19(30)24-12-7-8-15(23)14(22)9-12/h3-9H,2,10-11H2,1H3,(H,24,30)(H,25,29)
InChIKeyUDMWFTMNEBZLOO-UHFFFAOYSA-N
MW482.37 g/mol
LogP4.66
Rot. Bonds8

About 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide

2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 3894217) has the molecular formula C20H18Cl2FN5O2S and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
PubChem CID3894217
Molecular FormulaC20H18Cl2FN5O2S
Molecular Weight482.37 g/mol
Exact Mass481.05
IUPAC Name2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN5O2S/c1-2-28-17(10-18(29)25-16-6-4-3-5-13(16)21)26-27-20(28)31-11-19(30)24-12-7-8-15(23)14(22)9-12/h3-9H,2,10-11H2,1H3,(H,24,30)(H,25,29)
InChIKeyUDMWFTMNEBZLOO-UHFFFAOYSA-N
XLogP4.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3297534
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 126357339
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4267576
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
N-(2,3-dichlorophenyl)-2-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5035609
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 2220014
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 17019248
N-(3,4-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 126359760

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide (CID 3894217) is 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is UDMWFTMNEBZLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O2S/c1-2-28-17(10-18(29)25-16-6-4-3-5-13(16)21)26-27-20(28)31-11-19(30)24-12-7-8-15(23)14(22)9-12/h3-9H,2,10-11H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 482.37 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 3894217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).