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

C20H18ClN5O3 — CID 98207901

IUPAC2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H18ClN5O3/c1-2-12-6-8-14(9-7-12)22-16(27)11-25-18-17(23-24-25)19(28)26(20(18)29)15-5-3-4-13(21)10-15/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyLGDXRHCKEQCRIU-ROUUACIJSA-N
MW411.85 g/mol
LogP2.83
Rot. Bonds5

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

2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 98207901) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
PubChem CID98207901
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H18ClN5O3/c1-2-12-6-8-14(9-7-12)22-16(27)11-25-18-17(23-24-25)19(28)26(20(18)29)15-5-3-4-13(21)10-15/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyLGDXRHCKEQCRIU-ROUUACIJSA-N
XLogP2.83
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2135702
N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20855358
2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2135699
2-[5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 20855385
2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 98207986
2-[(3aR,6aS)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 92541715
2-[(3aR,6aR)-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 27866259
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98046182
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98175781
2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 7028976
2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 7028974
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50927907

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide (CID 98207901) is 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LGDXRHCKEQCRIU-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-2-12-6-8-14(9-7-12)22-16(27)11-25-18-17(23-24-25)19(28)26(20(18)29)15-5-3-4-13(21)10-15/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18-/m0/s1.
What are the key properties of 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide?
2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 411.85 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 98207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).