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

C21H22FN5O2S — CID 1262863

IUPAC2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN5O2S/c1-3-27-18(12-19(28)23-16-9-7-14(2)8-10-16)25-26-21(27)30-13-20(29)24-17-6-4-5-15(22)11-17/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyHNLXPYHSAWQNQF-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.66
Rot. Bonds8

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

2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1262863) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID1262863
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN5O2S/c1-3-27-18(12-19(28)23-16-9-7-14(2)8-10-16)25-26-21(27)30-13-20(29)24-17-6-4-5-15(22)11-17/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyHNLXPYHSAWQNQF-UHFFFAOYSA-N
XLogP3.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 1262863) is 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is HNLXPYHSAWQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-3-27-18(12-19(28)23-16-9-7-14(2)8-10-16)25-26-21(27)30-13-20(29)24-17-6-4-5-15(22)11-17/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 427.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1262863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).