3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile

C10H6N4O2 — CID 563387

IUPAC3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6N4O2/c11-6-8-9(15)12-10(16)14(13-8)7-4-2-1-3-5-7/h1-5H,(H,12,15,16)
InChIKeyROQHNTYEGUCQQA-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.21
Rot. Bonds1

About 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile

3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile (PubChem CID 563387) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
PubChem CID563387
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6N4O2/c11-6-8-9(15)12-10(16)14(13-8)7-4-2-1-3-5-7/h1-5H,(H,12,15,16)
InChIKeyROQHNTYEGUCQQA-UHFFFAOYSA-N
XLogP-0.21
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dioxo-2-phenyl-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 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile (CID 563387) is 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is ROQHNTYEGUCQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-6-8-9(15)12-10(16)14(13-8)7-4-2-1-3-5-7/h1-5H,(H,12,15,16).
What are the key properties of 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 214.18 g/mol, XLogP of -0.21, 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-phenyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 563387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).