2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

C24H24F3N3O5S — CID 67547619

About 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 67547619) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 67547619
• Molecular Formula: C24H24F3N3O5S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: CCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C24H24F3N3O5S/c1-4-29-19(28-30(22(29)34)13-15-5-9-17(10-6-15)24(25,26)27)14-35-20(31)16-7-11-18(12-8-16)36-23(2,3)21(32)33/h5-12H,4,13-14H2,1-3H3,(H,32,33)
• InChIKey: UABJQDAXJXFTIV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 67547619) is 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is CCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(F)(F)F)cc2)c1=O.

What is the InChIKey of 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is UABJQDAXJXFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-4-29-19(28-30(22(29)34)13-15-5-9-17(10-6-15)24(25,26)27)14-35-20(31)16-7-11-18(12-8-16)36-23(2,3)21(32)33/h5-12H,4,13-14H2,1-3H3,(H,32,33).

What are the key properties of 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 523.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-ethyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 67547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).