2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide

C20H19ClFN5O2S — CID 4209739

IUPAC2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H19ClFN5O2S/c1-2-27-17(11-18(28)23-15-8-6-14(22)7-9-15)25-26-20(27)30-12-19(29)24-16-5-3-4-13(21)10-16/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyZDYYTEVGUXWWGR-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.00
Rot. Bonds8

About 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4209739) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID4209739
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H19ClFN5O2S/c1-2-27-17(11-18(28)23-15-8-6-14(22)7-9-15)25-26-20(27)30-12-19(29)24-16-5-3-4-13(21)10-16/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyZDYYTEVGUXWWGR-UHFFFAOYSA-N
XLogP4.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide with MolForge

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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-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4276787
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 2220014
N-(2,3-dichlorophenyl)-2-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5035609
3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
CID 3923639
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 19633964
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333447
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
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3894217

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 4209739) is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZDYYTEVGUXWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-2-27-17(11-18(28)23-15-8-6-14(22)7-9-15)25-26-20(27)30-12-19(29)24-16-5-3-4-13(21)10-16/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 447.92 g/mol, XLogP of 4.00, 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-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).