4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C24H20F3N5O3S2 — CID 44911971

About 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44911971) has the molecular formula C24H20F3N5O3S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44911971
• Molecular Formula: C24H20F3N5O3S2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.10
• IUPAC Name: 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccs3)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H20F3N5O3S2/c1-35-18-9-7-15(8-10-18)22(34)28-13-19-30-31-23(37-14-20(33)29-21-6-3-11-36-21)32(19)17-5-2-4-16(12-17)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,34)(H,29,33)
• InChIKey: UKONXUUOLZDIJQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44911971) is 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccs3)n2-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is UKONXUUOLZDIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S2/c1-35-18-9-7-15(8-10-18)22(34)28-13-19-30-31-23(37-14-20(33)29-21-6-3-11-36-21)32(19)17-5-2-4-16(12-17)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,34)(H,29,33).

What are the key properties of 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44911971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).