cyclohepta[e][1,2,4]triazin-7-one

C8H5N3O — CID 13117510

IUPACcyclohepta[e][1,2,4]triazin-7-one
SMILESO=c1ccc2ncnnc2cc1
InChIInChI=1S/C8H5N3O/c12-6-1-3-7-8(4-2-6)11-10-5-9-7/h1-5H
InChIKeyQFVBOZZANCQREY-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.38
Rot. Bonds

About cyclohepta[e][1,2,4]triazin-7-one

cyclohepta[e][1,2,4]triazin-7-one (PubChem CID 13117510) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is cyclohepta[e][1,2,4]triazin-7-one.

Molecular Properties

Compound Namecyclohepta[e][1,2,4]triazin-7-one
PubChem CID13117510
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Namecyclohepta[e][1,2,4]triazin-7-one
SMILESO=c1ccc2ncnnc2cc1
InChIInChI=1S/C8H5N3O/c12-6-1-3-7-8(4-2-6)11-10-5-9-7/h1-5H
InChIKeyQFVBOZZANCQREY-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohepta[e][1,2,4]triazin-7-one?
The IUPAC name of cyclohepta[e][1,2,4]triazin-7-one (CID 13117510) is cyclohepta[e][1,2,4]triazin-7-one.
What is the SMILES notation for cyclohepta[e][1,2,4]triazin-7-one?
The canonical SMILES for cyclohepta[e][1,2,4]triazin-7-one is O=c1ccc2ncnnc2cc1.
What is the InChIKey of cyclohepta[e][1,2,4]triazin-7-one?
The InChIKey is QFVBOZZANCQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c12-6-1-3-7-8(4-2-6)11-10-5-9-7/h1-5H.
What are the key properties of cyclohepta[e][1,2,4]triazin-7-one?
cyclohepta[e][1,2,4]triazin-7-one has a molecular weight of 159.15 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[e][1,2,4]triazin-7-one is sourced from PubChem (CID 13117510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).