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

C20H19N5O4S — CID 18590865

IUPAC2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cccc(SC)c4)C3C2=O)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-14-8-6-13(7-9-14)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-12-4-3-5-15(10-12)30-2/h3-10,17-18H,11H2,1-2H3,(H,21,26)
InChIKeyCFJXHEAUNJCDTB-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.35
Rot. Bonds6

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

2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 18590865) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID18590865
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cccc(SC)c4)C3C2=O)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-14-8-6-13(7-9-14)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-12-4-3-5-15(10-12)30-2/h3-10,17-18H,11H2,1-2H3,(H,21,26)
InChIKeyCFJXHEAUNJCDTB-UHFFFAOYSA-N
XLogP2.35
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 98203688
2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 98175685
2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 16824522
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
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590862
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 41171248
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-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591067
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-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 98175436
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 51469065

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 18590865) is 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cccc(SC)c4)C3C2=O)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is CFJXHEAUNJCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-29-14-8-6-13(7-9-14)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-12-4-3-5-15(10-12)30-2/h3-10,17-18H,11H2,1-2H3,(H,21,26).
What are the key properties of 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 18590865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).