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

C23H25N5O3 — CID 98186936

IUPAC2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@H]3C2=O)cc1
InChIInChI=1S/C23H25N5O3/c1-5-16-6-8-17(9-7-16)28-22(30)20-21(23(28)31)27(26-25-20)12-18(29)24-19-14(3)10-13(2)11-15(19)4/h6-11,20-21H,5,12H2,1-4H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyRKHXTOIPRPEOCH-LEWJYISDSA-N
MW419.49 g/mol
LogP3.11
Rot. Bonds5

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

2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 98186936) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID98186936
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@H]3C2=O)cc1
InChIInChI=1S/C23H25N5O3/c1-5-16-6-8-17(9-7-16)28-22(30)20-21(23(28)31)27(26-25-20)12-18(29)24-19-14(3)10-13(2)11-15(19)4/h6-11,20-21H,5,12H2,1-4H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyRKHXTOIPRPEOCH-LEWJYISDSA-N
XLogP3.11
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.11
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-[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,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 41236624
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50927907
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-[(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-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 7245457
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 41434537
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
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
N-(2-methylphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852277

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 98186936) is 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is RKHXTOIPRPEOCH-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-16-6-8-17(9-7-16)28-22(30)20-21(23(28)31)27(26-25-20)12-18(29)24-19-14(3)10-13(2)11-15(19)4/h6-11,20-21H,5,12H2,1-4H3,(H,24,29)/t20-,21+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 419.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 98186936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).