2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H11F2N5O2 — CID 70472326

IUPAC2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(CC(C#N)c3ccc(F)cc3)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H11F2N5O2/c20-14-4-1-11(2-5-14)13(9-22)7-12-3-6-15(8-16(12)21)26-19(28)24-18(27)17(10-23)25-26/h1-6,8,13H,7H2,(H,24,27,28)
InChIKeyFGTCCUSKGZUYSZ-UHFFFAOYSA-N
MW379.33 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 70472326) has the molecular formula C19H11F2N5O2 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID70472326
Molecular FormulaC19H11F2N5O2
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccc(CC(C#N)c3ccc(F)cc3)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H11F2N5O2/c20-14-4-1-11(2-5-14)13(9-22)7-12-3-6-15(8-16(12)21)26-19(28)24-18(27)17(10-23)25-26/h1-6,8,13H,7H2,(H,24,27,28)
InChIKeyFGTCCUSKGZUYSZ-UHFFFAOYSA-N
XLogP1.92
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 70472326) is 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2ccc(CC(C#N)c3ccc(F)cc3)c(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is FGTCCUSKGZUYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N5O2/c20-14-4-1-11(2-5-14)13(9-22)7-12-3-6-15(8-16(12)21)26-19(28)24-18(27)17(10-23)25-26/h1-6,8,13H,7H2,(H,24,27,28).
What are the key properties of 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 379.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 70472326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).