2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide

C22H24FN5O3S — CID 25239294

About 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide

2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 25239294) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 25239294
• Molecular Formula: C22H24FN5O3S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1C
• InChI: InChI=1S/C22H24FN5O3S/c1-4-28-19(12-20(29)24-16-6-5-7-17(11-16)31-3)26-27-22(28)32-13-21(30)25-18-9-8-15(23)10-14(18)2/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: XBVVEEPCOKPSGE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 25239294) is 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1C.

What is the InChIKey of 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is XBVVEEPCOKPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-4-28-19(12-20(29)24-16-6-5-7-17(11-16)31-3)26-27-22(28)32-13-21(30)25-18-9-8-15(23)10-14(18)2/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30).

What are the key properties of 2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?

2-[4-ethyl-5-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 457.53 g/mol, XLogP of 3.67, 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-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).