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

C18H13BrClN5O3 — CID 20855358

IUPACN-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrClN5O3/c19-10-4-6-12(7-5-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)13-3-1-2-11(20)8-13/h1-8,15-16H,9H2,(H,21,26)
InChIKeyBANGOKDXARERGX-UHFFFAOYSA-N
MW462.69 g/mol
LogP3.03
Rot. Bonds4

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

N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20855358) has the molecular formula C18H13BrClN5O3 and a molecular weight of 462.69 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID20855358
Molecular FormulaC18H13BrClN5O3
Molecular Weight462.69 g/mol
Exact Mass460.99
IUPAC NameN-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrClN5O3/c19-10-4-6-12(7-5-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)13-3-1-2-11(20)8-13/h1-8,15-16H,9H2,(H,21,26)
InChIKeyBANGOKDXARERGX-UHFFFAOYSA-N
XLogP3.03
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20855358) is N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is O=C(CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is BANGOKDXARERGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5O3/c19-10-4-6-12(7-5-10)21-14(26)9-24-16-15(22-23-24)17(27)25(18(16)28)13-3-1-2-11(20)8-13/h1-8,15-16H,9H2,(H,21,26).
What are the key properties of N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 462.69 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20855358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).