1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

C30H25F6N5O4S — CID 122616936

About 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole

1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 122616936) has the molecular formula C30H25F6N5O4S and a molecular weight of 665.62 g/mol. Its IUPAC name is 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

• Compound Name: 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
• PubChem CID: 122616936
• Molecular Formula: C30H25F6N5O4S
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.15
• IUPAC Name: 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
• SMILES: CCOCc1ccc(-c2ccc(-n3cc(C(F)(F)F)nc3C)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)cc1S(C)(=O)=O
• InChI: InChI=1S/C30H25F6N5O4S/c1-4-44-17-22-6-5-21(14-27(22)46(3,42)43)20-9-12-24(40-16-28(29(31,32)33)38-18(40)2)25(13-20)41-26(15-37-39-41)19-7-10-23(11-8-19)45-30(34,35)36/h5-16H,4,17H2,1-3H3
• InChIKey: RYQNKSCYUCZFDY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?

The IUPAC name of 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole (CID 122616936) is 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole.

What is the SMILES notation for 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?

The canonical SMILES for 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is CCOCc1ccc(-c2ccc(-n3cc(C(F)(F)F)nc3C)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)cc1S(C)(=O)=O.

What is the InChIKey of 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?

The InChIKey is RYQNKSCYUCZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O4S/c1-4-44-17-22-6-5-21(14-27(22)46(3,42)43)20-9-12-24(40-16-28(29(31,32)33)38-18(40)2)25(13-20)41-26(15-37-39-41)19-7-10-23(11-8-19)45-30(34,35)36/h5-16H,4,17H2,1-3H3.

What are the key properties of 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole?

1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 665.62 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 122616936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).