4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

C18H11F3N4O2 — CID 46882042

IUPAC4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(9-13)25-17(27)24(16(26)15(10-22)23-25)11-12-5-2-1-3-6-12/h1-9H,11H2
InChIKeyFKHSYBKHYIUVPG-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.33
Rot. Bonds3

About 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46882042) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46882042
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(9-13)25-17(27)24(16(26)15(10-22)23-25)11-12-5-2-1-3-6-12/h1-9H,11H2
InChIKeyFKHSYBKHYIUVPG-UHFFFAOYSA-N
XLogP2.33
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46882042) is 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is FKHSYBKHYIUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(9-13)25-17(27)24(16(26)15(10-22)23-25)11-12-5-2-1-3-6-12/h1-9H,11H2.
What are the key properties of 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 372.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46882042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).