3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H18N4O4 — CID 20855451

IUPAC3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3N=NN(Cc4ccccc4)C3C2=O)cc1OC
InChIInChI=1S/C19H18N4O4/c1-26-14-9-8-13(10-15(14)27-2)23-18(24)16-17(19(23)25)22(21-20-16)11-12-6-4-3-5-7-12/h3-10,16-17H,11H2,1-2H3
InChIKeyCZYQSSBWTGCVQB-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.20
Rot. Bonds5

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

3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 20855451) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID20855451
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)C3N=NN(Cc4ccccc4)C3C2=O)cc1OC
InChIInChI=1S/C19H18N4O4/c1-26-14-9-8-13(10-15(14)27-2)23-18(24)16-17(19(23)25)22(21-20-16)11-12-6-4-3-5-7-12/h3-10,16-17H,11H2,1-2H3
InChIKeyCZYQSSBWTGCVQB-UHFFFAOYSA-N
XLogP2.20
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
(3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51426668
(3aS,6aR)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175915
(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92734537
(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175917
5-(3,4-dimethoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591213
(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246045
(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246029
2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246237
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
(3aR,6aS)-5-(3,4-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208336
(3aS,6aR)-5-(3-chloro-4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246028

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 20855451) is 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)C3N=NN(Cc4ccccc4)C3C2=O)cc1OC.
What is the InChIKey of 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is CZYQSSBWTGCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-26-14-9-8-13(10-15(14)27-2)23-18(24)16-17(19(23)25)22(21-20-16)11-12-6-4-3-5-7-12/h3-10,16-17H,11H2,1-2H3.
What are the key properties of 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 366.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 20855451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).