5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

C25H22F3N3O4S — CID 68530184

About 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68530184) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68530184
• Molecular Formula: C25H22F3N3O4S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.13
• IUPAC Name: 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
• SMILES: Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)s1
• InChI: InChI=1S/C25H22F3N3O4S/c1-14(2)23-19(31(30-29-23)18-6-4-5-7-20(18)35-25(26,27)28)13-34-16-8-9-17(15(3)12-16)21-10-11-22(36-21)24(32)33/h4-12,14H,13H2,1-3H3,(H,32,33)
• InChIKey: KHJFEJZYFFINQT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68530184) is 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)s1.

What is the InChIKey of 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?

The InChIKey is KHJFEJZYFFINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-14(2)23-19(31(30-29-23)18-6-4-5-7-20(18)35-25(26,27)28)13-34-16-8-9-17(15(3)12-16)21-10-11-22(36-21)24(32)33/h4-12,14H,13H2,1-3H3,(H,32,33).

What are the key properties of 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?

5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).