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

C20H18ClN5O5 — CID 20855367

IUPAC2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(OC)c1
InChIInChI=1S/C20H18ClN5O5/c1-30-13-6-7-14(15(9-13)31-2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)12-5-3-4-11(21)8-12/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyDWWRNJUUMBJLQP-UHFFFAOYSA-N
MW443.85 g/mol
LogP2.29
Rot. Bonds6

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

2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 20855367) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 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-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID20855367
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(OC)c1
InChIInChI=1S/C20H18ClN5O5/c1-30-13-6-7-14(15(9-13)31-2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)12-5-3-4-11(21)8-12/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyDWWRNJUUMBJLQP-UHFFFAOYSA-N
XLogP2.29
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 27815700
N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590864
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 41236611
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 18559180
2-[(3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98207826
2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2135699
2-[(3aS,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2135702
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98203770
N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide
CID 20852269
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-[(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-[(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

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-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 20855367) is 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)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-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(OC)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-dimethoxyphenyl)acetamide?
The InChIKey is DWWRNJUUMBJLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-30-13-6-7-14(15(9-13)31-2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)12-5-3-4-11(21)8-12/h3-9,17-18H,10H2,1-2H3,(H,22,27).
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-dimethoxyphenyl)acetamide?
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 443.85 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-dimethoxyphenyl)acetamide is sourced from PubChem (CID 20855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).