4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile

C10H4F2N4O2 — CID 11242143

IUPAC4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2ncc(=O)[nH]c2=O)cc1F
InChIInChI=1S/C10H4F2N4O2/c11-6-2-8(7(12)1-5(6)3-13)16-10(18)15-9(17)4-14-16/h1-2,4H,(H,15,17,18)
InChIKeyOLMYNIRXAFGGPD-UHFFFAOYSA-N
MW250.16 g/mol
LogP0.07
Rot. Bonds1

About 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile

4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile (PubChem CID 11242143) has the molecular formula C10H4F2N4O2 and a molecular weight of 250.16 g/mol. Its IUPAC name is 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile
PubChem CID11242143
Molecular FormulaC10H4F2N4O2
Molecular Weight250.16 g/mol
Exact Mass250.03
IUPAC Name4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2ncc(=O)[nH]c2=O)cc1F
InChIInChI=1S/C10H4F2N4O2/c11-6-2-8(7(12)1-5(6)3-13)16-10(18)15-9(17)4-14-16/h1-2,4H,(H,15,17,18)
InChIKeyOLMYNIRXAFGGPD-UHFFFAOYSA-N
XLogP0.07
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile (CID 11242143) is 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(-n2ncc(=O)[nH]c2=O)cc1F.
What is the InChIKey of 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile?
The InChIKey is OLMYNIRXAFGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2N4O2/c11-6-2-8(7(12)1-5(6)3-13)16-10(18)15-9(17)4-14-16/h1-2,4H,(H,15,17,18).
What are the key properties of 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile?
4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile has a molecular weight of 250.16 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 11242143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).