2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C26H22F3N5O4S — CID 1373509

About 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1373509) has the molecular formula C26H22F3N5O4S and a molecular weight of 557.55 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 1373509
• Molecular Formula: C26H22F3N5O4S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(-c3ccccc3O)nn2CC(=O)Nc2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3N5O4S/c1-38-17-12-10-16(11-13-17)30-23(37)15-39-25-32-24(18-6-2-5-9-21(18)35)33-34(25)14-22(36)31-20-8-4-3-7-19(20)26(27,28)29/h2-13,35H,14-15H2,1H3,(H,30,37)(H,31,36)
• InChIKey: YRDOJIHALPBWIE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1373509) is 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccccc3O)nn2CC(=O)Nc2ccccc2C(F)(F)F)cc1.

What is the InChIKey of 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YRDOJIHALPBWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4S/c1-38-17-12-10-16(11-13-17)30-23(37)15-39-25-32-24(18-6-2-5-9-21(18)35)33-34(25)14-22(36)31-20-8-4-3-7-19(20)26(27,28)29/h2-13,35H,14-15H2,1H3,(H,30,37)(H,31,36).

What are the key properties of 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 557.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1373509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).