cyclopenta[d]triazole;isoindole-1,3-dione

C13H8N4O2 — CID 172723943

IUPACcyclopenta[d]triazole;isoindole-1,3-dione
SMILESC1=CC2=NN=NC2=C1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C5H3N3/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-5(3-1)7-8-6-4/h1-4H,(H,9,10,11);1-3H
InChIKeyGWUBOFVETDUEAC-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.83
Rot. Bonds

About cyclopenta[d]triazole;isoindole-1,3-dione

cyclopenta[d]triazole;isoindole-1,3-dione (PubChem CID 172723943) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is cyclopenta[d]triazole;isoindole-1,3-dione.

Molecular Properties

Compound Namecyclopenta[d]triazole;isoindole-1,3-dione
PubChem CID172723943
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Namecyclopenta[d]triazole;isoindole-1,3-dione
SMILESC1=CC2=NN=NC2=C1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C5H3N3/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-5(3-1)7-8-6-4/h1-4H,(H,9,10,11);1-3H
InChIKeyGWUBOFVETDUEAC-UHFFFAOYSA-N
XLogP1.83
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze cyclopenta[d]triazole;isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

Phthalimide
CID 6809
(3Z)-3-benzylideneisoindol-1-one
CID 2185406
4,5,6,7-Tetradeuterioisoindole-1,3-dione
CID 46894643
3-Methyleneisoindolin-1-one
CID 14057233
AC1Mdnhb
CID 2839757
Phthalimide-15N, 98 atom % 15N
CID 11126985
3-(Propan-2-ylidene)isoindolin-1-one
CID 20640846
3-[(3-Oxoisoindol-1-ylidene)methyl]isoindol-1-one
CID 71446921
2-Azido ethyl phthalimide
CID 153675070
2-(Propan-2-ylideneamino)isoindole-1,3-dione
CID 316049
2-[3-Azido-5-(trifluoromethyl)indol-5-yl]isoindole-1,3-dione
CID 175310198
2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 4533126

Frequently Asked Questions

What is the IUPAC name of cyclopenta[d]triazole;isoindole-1,3-dione?
The IUPAC name of cyclopenta[d]triazole;isoindole-1,3-dione (CID 172723943) is cyclopenta[d]triazole;isoindole-1,3-dione.
What is the SMILES notation for cyclopenta[d]triazole;isoindole-1,3-dione?
The canonical SMILES for cyclopenta[d]triazole;isoindole-1,3-dione is C1=CC2=NN=NC2=C1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of cyclopenta[d]triazole;isoindole-1,3-dione?
The InChIKey is GWUBOFVETDUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C5H3N3/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-5(3-1)7-8-6-4/h1-4H,(H,9,10,11);1-3H.
What are the key properties of cyclopenta[d]triazole;isoindole-1,3-dione?
cyclopenta[d]triazole;isoindole-1,3-dione has a molecular weight of 252.23 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta[d]triazole;isoindole-1,3-dione is sourced from PubChem (CID 172723943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).