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

C25H26F3N3O5S2 — CID 67548145

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

2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 67548145) has the molecular formula C25H26F3N3O5S2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
• PubChem CID: 67548145
• Molecular Formula: C25H26F3N3O5S2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.13
• IUPAC Name: 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)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(Cc2ccc(SC(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C25H26F3N3O5S2/c1-4-13-30-20(15-36-21(32)17-7-11-18(12-8-17)37-24(2,3)22(33)34)29-31(23(30)35)14-16-5-9-19(10-6-16)38-25(26,27)28/h5-12H,4,13-15H2,1-3H3,(H,33,34)
• InChIKey: FTEKEANLTSXQJQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid (CID 67548145) is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)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-[[4-(trifluoromethylsulfanyl)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-[[4-(trifluoromethylsulfanyl)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(Cc2ccc(SC(F)(F)F)cc2)c1=O.

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

The InChIKey is FTEKEANLTSXQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S2/c1-4-13-30-20(15-36-21(32)17-7-11-18(12-8-17)37-24(2,3)22(33)34)29-31(23(30)35)14-16-5-9-19(10-6-16)38-25(26,27)28/h5-12H,4,13-15H2,1-3H3,(H,33,34).

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

2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 569.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 67548145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).