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

C21H20ClN5O3 — CID 50927907

IUPAC2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C21H20ClN5O3/c1-11-7-12(2)17(13(3)8-11)23-16(28)10-26-19-18(24-25-26)20(29)27(21(19)30)15-6-4-5-14(22)9-15/h4-9,18-19H,10H2,1-3H3,(H,23,28)
InChIKeyKPUBFZJZPIUNRL-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.20
Rot. Bonds4

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

2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 50927907) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID50927907
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C21H20ClN5O3/c1-11-7-12(2)17(13(3)8-11)23-16(28)10-26-19-18(24-25-26)20(29)27(21(19)30)15-6-4-5-14(22)9-15/h4-9,18-19H,10H2,1-3H3,(H,23,28)
InChIKeyKPUBFZJZPIUNRL-UHFFFAOYSA-N
XLogP3.20
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 50927907) is 2-[5-(3-chlorophenyl)-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-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(C)c1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is KPUBFZJZPIUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-11-7-12(2)17(13(3)8-11)23-16(28)10-26-19-18(24-25-26)20(29)27(21(19)30)15-6-4-5-14(22)9-15/h4-9,18-19H,10H2,1-3H3,(H,23,28).
What are the key properties of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 425.88 g/mol, XLogP of 3.20, 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-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 50927907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).