3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H18N4O2 — CID 20855398

IUPAC3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(C)c(CN2N=NC3C(=O)N(c4ccccc4)C(=O)C32)c1
InChIInChI=1S/C19H18N4O2/c1-12-8-9-13(2)14(10-12)11-22-17-16(20-21-22)18(24)23(19(17)25)15-6-4-3-5-7-15/h3-10,16-17H,11H2,1-2H3
InChIKeyVNSCGYUPXDFXGJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.80
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 20855398) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID20855398
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(C)c(CN2N=NC3C(=O)N(c4ccccc4)C(=O)C32)c1
InChIInChI=1S/C19H18N4O2/c1-12-8-9-13(2)14(10-12)11-22-17-16(20-21-22)18(24)23(19(17)25)15-6-4-3-5-7-15/h3-10,16-17H,11H2,1-2H3
InChIKeyVNSCGYUPXDFXGJ-UHFFFAOYSA-N
XLogP2.80
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
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 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 20855398) is 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(C)c(CN2N=NC3C(=O)N(c4ccccc4)C(=O)C32)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VNSCGYUPXDFXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-8-9-13(2)14(10-12)11-22-17-16(20-21-22)18(24)23(19(17)25)15-6-4-3-5-7-15/h3-10,16-17H,11H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 334.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 20855398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).