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

C18H13Cl2N5O3 — CID 20852269

IUPACN-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N5O3/c19-10-6-7-13(12(20)8-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)11-4-2-1-3-5-11/h1-8,15-16H,9H2,(H,21,26)
InChIKeyDOPBZKJQKIPJKX-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.93
Rot. Bonds4

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

N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide (PubChem CID 20852269) has the molecular formula C18H13Cl2N5O3 and a molecular weight of 418.24 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide
PubChem CID20852269
Molecular FormulaC18H13Cl2N5O3
Molecular Weight418.24 g/mol
Exact Mass417.04
IUPAC NameN-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N5O3/c19-10-6-7-13(12(20)8-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)11-4-2-1-3-5-11/h1-8,15-16H,9H2,(H,21,26)
InChIKeyDOPBZKJQKIPJKX-UHFFFAOYSA-N
XLogP2.93
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.93
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-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 98046320
N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852281
2-[(3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98207826
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 41236611
2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 41236646
N-(2,4-dichlorophenyl)-2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590875
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98203872
2-[(3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 7245521
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 2134436
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51390794
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 18559180
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98046134

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide (CID 20852269) is N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide is O=C(CN1N=NC2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide?
The InChIKey is DOPBZKJQKIPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3/c19-10-6-7-13(12(20)8-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)11-4-2-1-3-5-11/h1-8,15-16H,9H2,(H,21,26).
What are the key properties of N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide?
N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide has a molecular weight of 418.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide is sourced from PubChem (CID 20852269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).