2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid

C25H26F3N3O5S — CID 67547899

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

2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 67547899) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
• PubChem CID: 67547899
• Molecular Formula: C25H26F3N3O5S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
• SMILES: CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2cccc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C25H26F3N3O5S/c1-4-12-30-20(29-31(23(30)35)14-16-6-5-7-18(13-16)25(26,27)28)15-36-21(32)17-8-10-19(11-9-17)37-24(2,3)22(33)34/h5-11,13H,4,12,14-15H2,1-3H3,(H,33,34)
• InChIKey: FHFBNBGJWFKPBX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (CID 67547899) is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2cccc(C(F)(F)F)c2)c1=O.

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

The InChIKey is FHFBNBGJWFKPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-4-12-30-20(29-31(23(30)35)14-16-6-5-7-18(13-16)25(26,27)28)15-36-21(32)17-8-10-19(11-9-17)37-24(2,3)22(33)34/h5-11,13H,4,12,14-15H2,1-3H3,(H,33,34).

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

2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 537.56 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 67547899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).