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

C19H15F2N5O3 — CID 16824492

IUPAC2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1N=NC2C(=O)N(c3ccc(F)c(F)c3)C(=O)C21
InChIInChI=1S/C19H15F2N5O3/c1-10-4-2-3-5-14(10)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-6-7-12(20)13(21)8-11/h2-8,16-17H,9H2,1H3,(H,22,27)
InChIKeyDNNJYDDCEXLWQQ-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.21
Rot. Bonds4

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

2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 16824492) has the molecular formula C19H15F2N5O3 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID16824492
Molecular FormulaC19H15F2N5O3
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1N=NC2C(=O)N(c3ccc(F)c(F)c3)C(=O)C21
InChIInChI=1S/C19H15F2N5O3/c1-10-4-2-3-5-14(10)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-6-7-12(20)13(21)8-11/h2-8,16-17H,9H2,1H3,(H,22,27)
InChIKeyDNNJYDDCEXLWQQ-UHFFFAOYSA-N
XLogP2.21
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.21
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 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide (CID 16824492) is 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1N=NC2C(=O)N(c3ccc(F)c(F)c3)C(=O)C21.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is DNNJYDDCEXLWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O3/c1-10-4-2-3-5-14(10)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-6-7-12(20)13(21)8-11/h2-8,16-17H,9H2,1H3,(H,22,27).
What are the key properties of 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide?
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 399.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16824492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).