2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide

C20H18ClN5O3 — CID 12005113

IUPAC2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H18ClN5O3/c1-11-5-3-6-12(2)16(11)22-15(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-8-4-7-13(21)9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyFARYJTWZEQLXHM-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.89
Rot. Bonds4

About 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 12005113) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID12005113
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H18ClN5O3/c1-11-5-3-6-12(2)16(11)22-15(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-8-4-7-13(21)9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyFARYJTWZEQLXHM-UHFFFAOYSA-N
XLogP2.89
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 12005113) is 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21.
What is the InChIKey of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is FARYJTWZEQLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-11-5-3-6-12(2)16(11)22-15(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-8-4-7-13(21)9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27).
What are the key properties of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 411.85 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 12005113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).