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

C20H18F3N5O2S — CID 17019510

IUPAC2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C20H18F3N5O2S/c1-2-28-17(10-18(29)24-15-6-4-3-5-13(15)22)26-27-20(28)31-11-19(30)25-16-9-12(21)7-8-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyAOLISUIQCFVRQC-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.63
Rot. Bonds8

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

2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 17019510) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID17019510
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C20H18F3N5O2S/c1-2-28-17(10-18(29)24-15-6-4-3-5-13(15)22)26-27-20(28)31-11-19(30)25-16-9-12(21)7-8-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyAOLISUIQCFVRQC-UHFFFAOYSA-N
XLogP3.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.63
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-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3894217
2-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4682192
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1092782
2-[4-ethyl-5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019373
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-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1315698
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 17019510) is 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is AOLISUIQCFVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-2-28-17(10-18(29)24-15-6-4-3-5-13(15)22)26-27-20(28)31-11-19(30)25-16-9-12(21)7-8-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 449.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 17019510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).