[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

C29H34F3N3O5S2 — CID 67548839

About [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 67548839) has the molecular formula C29H34F3N3O5S2 and a molecular weight of 625.74 g/mol. Its IUPAC name is [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

• Compound Name: [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
• PubChem CID: 67548839
• Molecular Formula: C29H34F3N3O5S2
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.19
• IUPAC Name: [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
• SMILES: CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)nn(Cc2ccc(SC(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C29H34F3N3O5S2/c1-7-16-34-23(33-35(26(34)38)17-19-8-12-22(13-9-19)42-29(30,31)32)18-39-24(36)20-10-14-21(15-11-20)41-28(5,6)25(37)40-27(2,3)4/h8-15H,7,16-18H2,1-6H3
• InChIKey: QDJWYHNGCUWVMZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 92.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?

The IUPAC name of [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (CID 67548839) is [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.

What is the SMILES notation for [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?

The canonical SMILES for [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)nn(Cc2ccc(SC(F)(F)F)cc2)c1=O.

What is the InChIKey of [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?

The InChIKey is QDJWYHNGCUWVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5S2/c1-7-16-34-23(33-35(26(34)38)17-19-8-12-22(13-9-19)42-29(30,31)32)18-39-24(36)20-10-14-21(15-11-20)41-28(5,6)25(37)40-27(2,3)4/h8-15H,7,16-18H2,1-6H3.

What are the key properties of [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?

[5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 625.74 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-oxo-4-propyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 67548839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).