(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H14N4O2 — CID 1225089

IUPAC(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2c2ccccc2)C1=O
InChIInChI=1S/C17H14N4O2/c1-11-7-5-6-10-13(11)20-16(22)14-15(17(20)23)21(19-18-14)12-8-3-2-4-9-12/h2-10,14-15H,1H3/t14-,15+/m1/s1
InChIKeyWPLSWDLIBGUREV-CABCVRRESA-N
MW306.32 g/mol
LogP2.49
Rot. Bonds2

About (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 1225089) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID1225089
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2c2ccccc2)C1=O
InChIInChI=1S/C17H14N4O2/c1-11-7-5-6-10-13(11)20-16(22)14-15(17(20)23)21(19-18-14)12-8-3-2-4-9-12/h2-10,14-15H,1H3/t14-,15+/m1/s1
InChIKeyWPLSWDLIBGUREV-CABCVRRESA-N
XLogP2.49
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-(4-ethylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98173803
(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369360
(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188516
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
(3aR,6aS)-5-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369319
3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377196
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aS,6aR)-5-(4-ethylphenyl)-3-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98367822
(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185850
(3aS,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 1225089) is (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2c2ccccc2)C1=O.
What is the InChIKey of (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is WPLSWDLIBGUREV-CABCVRRESA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-7-5-6-10-13(11)20-16(22)14-15(17(20)23)21(19-18-14)12-8-3-2-4-9-12/h2-10,14-15H,1H3/t14-,15+/m1/s1.
What are the key properties of (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 306.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 1225089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).