N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C24H21F3N4O2S2 — CID 83283967

About N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83283967) has the molecular formula C24H21F3N4O2S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 83283967
• Molecular Formula: C24H21F3N4O2S2
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: COCCNC(=O)c1ccccc1CSc1nnc(-c2cccs2)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F3N4O2S2/c1-33-12-11-28-22(32)19-9-3-2-6-16(19)15-35-23-30-29-21(20-10-5-13-34-20)31(23)18-8-4-7-17(14-18)24(25,26)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,32)
• InChIKey: DCHKWMXNGDRPFU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83283967) is N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCNC(=O)c1ccccc1CSc1nnc(-c2cccs2)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is DCHKWMXNGDRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S2/c1-33-12-11-28-22(32)19-9-3-2-6-16(19)15-35-23-30-29-21(20-10-5-13-34-20)31(23)18-8-4-7-17(14-18)24(25,26)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,32).

What are the key properties of N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 518.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83283967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).