cyclohepta[d]triazin-4-one

C8H5N3O — CID 143917535

IUPACcyclohepta[d]triazin-4-one
SMILESO=c1nnnc2cccccc1-2
InChIInChI=1S/C8H5N3O/c12-8-6-4-2-1-3-5-7(6)9-11-10-8/h1-5H
InChIKeyVRXDBNUONKLSRG-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.34
Rot. Bonds

About cyclohepta[d]triazin-4-one

cyclohepta[d]triazin-4-one (PubChem CID 143917535) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is cyclohepta[d]triazin-4-one.

Molecular Properties

Compound Namecyclohepta[d]triazin-4-one
PubChem CID143917535
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Namecyclohepta[d]triazin-4-one
SMILESO=c1nnnc2cccccc1-2
InChIInChI=1S/C8H5N3O/c12-8-6-4-2-1-3-5-7(6)9-11-10-8/h1-5H
InChIKeyVRXDBNUONKLSRG-UHFFFAOYSA-N
XLogP0.34
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclohepta[d]triazin-4-one 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 cyclohepta[d]triazin-4-one?
The IUPAC name of cyclohepta[d]triazin-4-one (CID 143917535) is cyclohepta[d]triazin-4-one.
What is the SMILES notation for cyclohepta[d]triazin-4-one?
The canonical SMILES for cyclohepta[d]triazin-4-one is O=c1nnnc2cccccc1-2.
What is the InChIKey of cyclohepta[d]triazin-4-one?
The InChIKey is VRXDBNUONKLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c12-8-6-4-2-1-3-5-7(6)9-11-10-8/h1-5H.
What are the key properties of cyclohepta[d]triazin-4-one?
cyclohepta[d]triazin-4-one has a molecular weight of 159.15 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d]triazin-4-one is sourced from PubChem (CID 143917535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).