5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione

C17H12N4O2 — CID 11415460

IUPAC5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione
SMILESCc1c(-c2ccc3c(c2)C(=O)NC3=O)nnn1-c1ccccc1
InChIInChI=1S/C17H12N4O2/c1-10-15(19-20-21(10)12-5-3-2-4-6-12)11-7-8-13-14(9-11)17(23)18-16(13)22/h2-9H,1H3,(H,18,22,23)
InChIKeyDKTJSUFAGJOZQW-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.13
Rot. Bonds2

About 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione

5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione (PubChem CID 11415460) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione
PubChem CID11415460
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione
SMILESCc1c(-c2ccc3c(c2)C(=O)NC3=O)nnn1-c1ccccc1
InChIInChI=1S/C17H12N4O2/c1-10-15(19-20-21(10)12-5-3-2-4-6-12)11-7-8-13-14(9-11)17(23)18-16(13)22/h2-9H,1H3,(H,18,22,23)
InChIKeyDKTJSUFAGJOZQW-UHFFFAOYSA-N
XLogP2.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione (CID 11415460) is 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione is Cc1c(-c2ccc3c(c2)C(=O)NC3=O)nnn1-c1ccccc1.
What is the InChIKey of 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione?
The InChIKey is DKTJSUFAGJOZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-10-15(19-20-21(10)12-5-3-2-4-6-12)11-7-8-13-14(9-11)17(23)18-16(13)22/h2-9H,1H3,(H,18,22,23).
What are the key properties of 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione?
5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione has a molecular weight of 304.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1-phenyltriazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 11415460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).