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

C21H22FN5O3S — CID 4682192

IUPAC2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H22FN5O3S/c1-3-27-18(12-19(28)23-15-10-8-14(22)9-11-15)25-26-21(27)31-13-20(29)24-16-6-4-5-7-17(16)30-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWSRIDXIYLLWDQF-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.36
Rot. Bonds9

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

2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4682192) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID4682192
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H22FN5O3S/c1-3-27-18(12-19(28)23-15-10-8-14(22)9-11-15)25-26-21(27)31-13-20(29)24-16-6-4-5-7-17(16)30-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWSRIDXIYLLWDQF-UHFFFAOYSA-N
XLogP3.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126339745
2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2975137
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5002986
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-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3346978
2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5137698
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 2219997
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 4602172
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
2-[5-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019510
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 4682192) is 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is WSRIDXIYLLWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-3-27-18(12-19(28)23-15-10-8-14(22)9-11-15)25-26-21(27)31-13-20(29)24-16-6-4-5-7-17(16)30-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 443.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4682192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).