2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C10H5FN4O2 — CID 2774699

IUPAC2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H5FN4O2/c11-6-1-3-7(4-2-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
InChIKeyISWRTNVTUXQOIZ-UHFFFAOYSA-N
MW232.17 g/mol
LogP-0.07
Rot. Bonds1

About 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 2774699) has the molecular formula C10H5FN4O2 and a molecular weight of 232.17 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID2774699
Molecular FormulaC10H5FN4O2
Molecular Weight232.17 g/mol
Exact Mass232.04
IUPAC Name2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H5FN4O2/c11-6-1-3-7(4-2-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
InChIKeyISWRTNVTUXQOIZ-UHFFFAOYSA-N
XLogP-0.07
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 2774699) is 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ISWRTNVTUXQOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN4O2/c11-6-1-3-7(4-2-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17).
What are the key properties of 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 232.17 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 2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 2774699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).