2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

C23H21F3N4O3S — CID 86711943

About 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 86711943) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
• PubChem CID: 86711943
• Molecular Formula: C23H21F3N4O3S
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.13
• IUPAC Name: 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
• SMILES: COCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1
• InChI: InChI=1S/C23H21F3N4O3S/c1-15-27-21(29-30(15)13-16-4-3-5-19(12-16)32-11-10-31-2)22-28-20(14-34-22)17-6-8-18(9-7-17)33-23(24,25)26/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: NYWKYBKWOQYGPP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?

The IUPAC name of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 86711943) is 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?

The canonical SMILES for 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is COCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1.

What is the InChIKey of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?

The InChIKey is NYWKYBKWOQYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-15-27-21(29-30(15)13-16-4-3-5-19(12-16)32-11-10-31-2)22-28-20(14-34-22)17-6-8-18(9-7-17)33-23(24,25)26/h3-9,12,14H,10-11,13H2,1-2H3.

What are the key properties of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?

2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 490.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 86711943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).