3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile

C9H6N4O2 — CID 71417733

IUPAC3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C9H6N4O2/c10-5-6-2-1-3-7(4-6)13-8(14)11-12-9(13)15/h1-4H,(H,11,14)(H,12,15)
InChIKeyZXGKTWHPPGIBRC-UHFFFAOYSA-N
MW202.17 g/mol
LogP-0.27
Rot. Bonds1

About 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile

3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile (PubChem CID 71417733) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
PubChem CID71417733
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C9H6N4O2/c10-5-6-2-1-3-7(4-6)13-8(14)11-12-9(13)15/h1-4H,(H,11,14)(H,12,15)
InChIKeyZXGKTWHPPGIBRC-UHFFFAOYSA-N
XLogP-0.27
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile 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 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The IUPAC name of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile (CID 71417733) is 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The canonical SMILES for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile is N#Cc1cccc(-n2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
The InChIKey is ZXGKTWHPPGIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c10-5-6-2-1-3-7(4-6)13-8(14)11-12-9(13)15/h1-4H,(H,11,14)(H,12,15).
What are the key properties of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile?
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile has a molecular weight of 202.17 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile is sourced from PubChem (CID 71417733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).