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

C21H20ClN5O4 — CID 51467255

IUPAC2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-11-5-4-6-15(12(11)2)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)13-7-8-16(31-3)14(22)9-13/h4-9,18-19H,10H2,1-3H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyMEBIIUQNHNSIKG-RTBURBONSA-N
MW441.88 g/mol
LogP2.90
Rot. Bonds5

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

2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 51467255) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID51467255
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-11-5-4-6-15(12(11)2)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)13-7-8-16(31-3)14(22)9-13/h4-9,18-19H,10H2,1-3H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyMEBIIUQNHNSIKG-RTBURBONSA-N
XLogP2.90
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.90
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,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 98175631
2-[(3aS,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 41171181
2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 41171382
2-[(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98175630
2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 41171210
2-[(3aR,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7245481
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 98203555
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 51444017
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 16956295
2-[(3aR,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7246119
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 41171376
2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 41171232

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 51467255) is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@H]3C2=O)cc1Cl.
What is the InChIKey of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is MEBIIUQNHNSIKG-RTBURBONSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-11-5-4-6-15(12(11)2)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)13-7-8-16(31-3)14(22)9-13/h4-9,18-19H,10H2,1-3H3,(H,23,28)/t18-,19-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 441.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 51467255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).