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

C20H19N5O4 — CID 18591067

IUPACN-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
InChIInChI=1S/C20H19N5O4/c1-12-3-7-14(8-4-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-5-9-15(29-2)10-6-13/h3-10,17-18H,11H2,1-2H3,(H,21,26)
InChIKeyKUAIUTGVYVQQFX-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.94
Rot. Bonds5

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

N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 18591067) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID18591067
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
InChIInChI=1S/C20H19N5O4/c1-12-3-7-14(8-4-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-5-9-15(29-2)10-6-13/h3-10,17-18H,11H2,1-2H3,(H,21,26)
InChIKeyKUAIUTGVYVQQFX-UHFFFAOYSA-N
XLogP1.94
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590862
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98203507
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 75528043
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 51469065
2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7245498
2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98207935
2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98208054
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98175767
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-[(3aS,6aS)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 98046167

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 18591067) is N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is COc1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is KUAIUTGVYVQQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-3-7-14(8-4-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-5-9-15(29-2)10-6-13/h3-10,17-18H,11H2,1-2H3,(H,21,26).
What are the key properties of N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 393.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 18591067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).