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

C20H17Cl2N5O4 — CID 41236646

IUPAC2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1
InChIInChI=1S/C20H17Cl2N5O4/c1-2-31-13-6-4-12(5-7-13)27-19(29)17-18(20(27)30)26(25-24-17)10-16(28)23-15-8-3-11(21)9-14(15)22/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyHZUZEYLUVMJUTD-QZTJIDSGSA-N
MW462.29 g/mol
LogP3.32
Rot. Bonds6

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

2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 41236646) has the molecular formula C20H17Cl2N5O4 and a molecular weight of 462.29 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID41236646
Molecular FormulaC20H17Cl2N5O4
Molecular Weight462.29 g/mol
Exact Mass461.07
IUPAC Name2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1
InChIInChI=1S/C20H17Cl2N5O4/c1-2-31-13-6-4-12(5-7-13)27-19(29)17-18(20(27)30)26(25-24-17)10-16(28)23-15-8-3-11(21)9-14(15)22/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyHZUZEYLUVMJUTD-QZTJIDSGSA-N
XLogP3.32
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.32
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

N-(2,4-dichlorophenyl)-2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590875
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-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 98046320
N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852281
N-(2,4-dichlorophenyl)-2-(4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl)acetamide
CID 20852269
2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 98175753
2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 71821101
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 92762730
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
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 41171283
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-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7245498

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide (CID 41236646) is 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide is CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is HZUZEYLUVMJUTD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H17Cl2N5O4/c1-2-31-13-6-4-12(5-7-13)27-19(29)17-18(20(27)30)26(25-24-17)10-16(28)23-15-8-3-11(21)9-14(15)22/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide?
2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 462.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 41236646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).