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

C19H15Cl2N5O3 — CID 20852281

IUPACN-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C19H15Cl2N5O3/c1-10-2-5-12(6-3-10)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-14-7-4-11(20)8-13(14)21/h2-8,16-17H,9H2,1H3,(H,22,27)
InChIKeyYZWQRSJXDQGKSS-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.23
Rot. Bonds4

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

N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20852281) has the molecular formula C19H15Cl2N5O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID20852281
Molecular FormulaC19H15Cl2N5O3
Molecular Weight432.27 g/mol
Exact Mass431.06
IUPAC NameN-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C19H15Cl2N5O3/c1-10-2-5-12(6-3-10)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-14-7-4-11(20)8-13(14)21/h2-8,16-17H,9H2,1H3,(H,22,27)
InChIKeyYZWQRSJXDQGKSS-UHFFFAOYSA-N
XLogP3.23
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.23
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-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20852281) is N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is Cc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)C3C2=O)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is YZWQRSJXDQGKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3/c1-10-2-5-12(6-3-10)26-18(28)16-17(19(26)29)25(24-23-16)9-15(27)22-14-7-4-11(20)8-13(14)21/h2-8,16-17H,9H2,1H3,(H,22,27).
What are the key properties of N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 432.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20852281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).