ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate

C31H48F3N3O4S — CID 143092765

About ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate

ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate (PubChem CID 143092765) has the molecular formula C31H48F3N3O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate
• PubChem CID: 143092765
• Molecular Formula: C31H48F3N3O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.33
• IUPAC Name: ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate
• SMILES: CC.CCCCCCc1nn(CCCCC2=CC(SC(C)C(=O)OCC)=CCC=C2)c(=O)n(CCCC(F)(F)F)c1=O
• InChI: InChI=1S/C29H42F3N3O4S.C2H6/c1-4-6-7-8-17-25-26(36)34(19-13-18-29(30,31)32)28(38)35(33-25)20-12-11-15-23-14-9-10-16-24(21-23)40-22(3)27(37)39-5-2;1-2/h9,14,16,21-22H,4-8,10-13,15,17-20H2,1-3H3;1-2H3
• InChIKey: JXKAIUQDGOCYMR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 83.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate?

The IUPAC name of ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate (CID 143092765) is ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate.

What is the SMILES notation for ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate?

The canonical SMILES for ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate is CC.CCCCCCc1nn(CCCCC2=CC(SC(C)C(=O)OCC)=CCC=C2)c(=O)n(CCCC(F)(F)F)c1=O.

What is the InChIKey of ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate?

The InChIKey is JXKAIUQDGOCYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N3O4S.C2H6/c1-4-6-7-8-17-25-26(36)34(19-13-18-29(30,31)32)28(38)35(33-25)20-12-11-15-23-14-9-10-16-24(21-23)40-22(3)27(37)39-5-2;1-2/h9,14,16,21-22H,4-8,10-13,15,17-20H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate?

ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate has a molecular weight of 615.80 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate is sourced from PubChem (CID 143092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).