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

C20H18ClN5O3 — CID 18559180

IUPAC2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C20H18ClN5O3/c1-11-6-7-15(12(2)8-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-5-3-4-13(21)9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyBQDMSBQEANHAGJ-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.89
Rot. Bonds4

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

2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 18559180) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 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-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID18559180
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2N=NC3C(=O)N(c4cccc(Cl)c4)C(=O)C32)c(C)c1
InChIInChI=1S/C20H18ClN5O3/c1-11-6-7-15(12(2)8-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-5-3-4-13(21)9-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyBQDMSBQEANHAGJ-UHFFFAOYSA-N
XLogP2.89
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98046134
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50927907
2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98175908
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-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2135699
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,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 98046320
2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51390815
N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852281
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 20855367
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 41196505
2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 41171315

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-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide (CID 18559180) is 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)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-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(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-dimethylphenyl)acetamide?
The InChIKey is BQDMSBQEANHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-11-6-7-15(12(2)8-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)14-5-3-4-13(21)9-14/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-dimethylphenyl)acetamide?
2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 411.85 g/mol, XLogP of 2.89, 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-dimethylphenyl)acetamide is sourced from PubChem (CID 18559180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).