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

C20H20N4O2 — CID 46377196

IUPAC3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)C3N=NN(c4cc(C)cc(C)c4)C3C2=O)c1
InChIInChI=1S/C20H20N4O2/c1-11-5-12(2)8-15(7-11)23-19(25)17-18(20(23)26)24(22-21-17)16-9-13(3)6-14(4)10-16/h5-10,17-18H,1-4H3
InChIKeyRFPFXJQFWNTLPO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.42
Rot. Bonds2

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

3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46377196) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID46377196
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)C3N=NN(c4cc(C)cc(C)c4)C3C2=O)c1
InChIInChI=1S/C20H20N4O2/c1-11-5-12(2)8-15(7-11)23-19(25)17-18(20(23)26)24(22-21-17)16-9-13(3)6-14(4)10-16/h5-10,17-18H,1-4H3
InChIKeyRFPFXJQFWNTLPO-UHFFFAOYSA-N
XLogP3.42
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.42
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 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46377196) is 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cc(C)cc(N2C(=O)C3N=NN(c4cc(C)cc(C)c4)C3C2=O)c1.
What is the InChIKey of 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is RFPFXJQFWNTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-11-5-12(2)8-15(7-11)23-19(25)17-18(20(23)26)24(22-21-17)16-9-13(3)6-14(4)10-16/h5-10,17-18H,1-4H3.
What are the key properties of 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 348.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46377196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).