6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C16H15F3N6O2S — CID 169089786

About 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 169089786) has the molecular formula C16H15F3N6O2S and a molecular weight of 415.42 g/mol. Its IUPAC name is 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 169089786
• Molecular Formula: C16H15F3N6O2S
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.11
• IUPAC Name: 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: [2H]C([2H])([2H])n1cnc(Cn2c(=O)nc(SCC)n(Cc3cc(F)c(F)cc3F)c2=O)n1
• InChI: InChI=1S/C16H15F3N6O2S/c1-3-28-15-21-14(26)24(7-13-20-8-23(2)22-13)16(27)25(15)6-9-4-11(18)12(19)5-10(9)17/h4-5,8H,3,6-7H2,1-2H3/i2D3
• InChIKey: BFAFXODRFFVZRM-BMSJAHLVSA-N
• XLogP: 1.16
• TPSA: 87.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 169089786) is 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is [2H]C([2H])([2H])n1cnc(Cn2c(=O)nc(SCC)n(Cc3cc(F)c(F)cc3F)c2=O)n1.

What is the InChIKey of 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is BFAFXODRFFVZRM-BMSJAHLVSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-3-28-15-21-14(26)24(7-13-20-8-23(2)22-13)16(27)25(15)6-9-4-11(18)12(19)5-10(9)17/h4-5,8H,3,6-7H2,1-2H3/i2D3.

What are the key properties of 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 415.42 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfanyl-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 169089786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).