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

C11H5F3N4O2 — CID 2774299

IUPAC3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)6-2-1-3-7(4-6)18-10(20)16-9(19)8(5-15)17-18/h1-4H,(H,16,19,20)
InChIKeyPHCMSKKECUPGEV-UHFFFAOYSA-N
MW282.18 g/mol
LogP0.81
Rot. Bonds1

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

3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 2774299) has the molecular formula C11H5F3N4O2 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID2774299
Molecular FormulaC11H5F3N4O2
Molecular Weight282.18 g/mol
Exact Mass282.04
IUPAC Name3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)6-2-1-3-7(4-6)18-10(20)16-9(19)8(5-15)17-18/h1-4H,(H,16,19,20)
InChIKeyPHCMSKKECUPGEV-UHFFFAOYSA-N
XLogP0.81
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 2774299) is 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is PHCMSKKECUPGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2/c12-11(13,14)6-2-1-3-7(4-6)18-10(20)16-9(19)8(5-15)17-18/h1-4H,(H,16,19,20).
What are the key properties of 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 282.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 2774299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).