3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione

C20H18N4O2 — CID 70538956

IUPAC3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione
SMILESCC1(C)C(=O)C(n2cncn2)N(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C20H18N4O2/c1-20(2)17(25)18(23-13-21-12-22-23)24(19(20)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,1-2H3
InChIKeyCYLCRJNBJYNUTI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.09
Rot. Bonds3

About 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione

3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione (PubChem CID 70538956) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione
PubChem CID70538956
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione
SMILESCC1(C)C(=O)C(n2cncn2)N(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C20H18N4O2/c1-20(2)17(25)18(23-13-21-12-22-23)24(19(20)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,1-2H3
InChIKeyCYLCRJNBJYNUTI-UHFFFAOYSA-N
XLogP3.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione?
The IUPAC name of 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione (CID 70538956) is 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione?
The canonical SMILES for 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione is CC1(C)C(=O)C(n2cncn2)N(c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione?
The InChIKey is CYLCRJNBJYNUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-20(2)17(25)18(23-13-21-12-22-23)24(19(20)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione?
3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione has a molecular weight of 346.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenylphenyl)-5-(1,2,4-triazol-1-yl)pyrrolidine-2,4-dione is sourced from PubChem (CID 70538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).