1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione

C20H16N4O3 — CID 141346328

IUPAC1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione
SMILESCc1ccccc1-n1cc(COc2ccc(N3C(=O)C=CC3=O)cc2)nn1
InChIInChI=1S/C20H16N4O3/c1-14-4-2-3-5-18(14)23-12-15(21-22-23)13-27-17-8-6-16(7-9-17)24-19(25)10-11-20(24)26/h2-12H,13H2,1H3
InChIKeyGETAJRFRQXHXEW-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione

1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione (PubChem CID 141346328) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione
PubChem CID141346328
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione
SMILESCc1ccccc1-n1cc(COc2ccc(N3C(=O)C=CC3=O)cc2)nn1
InChIInChI=1S/C20H16N4O3/c1-14-4-2-3-5-18(14)23-12-15(21-22-23)13-27-17-8-6-16(7-9-17)24-19(25)10-11-20(24)26/h2-12H,13H2,1H3
InChIKeyGETAJRFRQXHXEW-UHFFFAOYSA-N
XLogP2.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione 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 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione (CID 141346328) is 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione is Cc1ccccc1-n1cc(COc2ccc(N3C(=O)C=CC3=O)cc2)nn1.
What is the InChIKey of 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is GETAJRFRQXHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-14-4-2-3-5-18(14)23-12-15(21-22-23)13-27-17-8-6-16(7-9-17)24-19(25)10-11-20(24)26/h2-12H,13H2,1H3.
What are the key properties of 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione?
1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 360.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-methylphenyl)triazol-4-yl]methoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 141346328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).