N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide

C20H15ClFN5O5 — CID 20852357

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20852357) has the molecular formula C20H15ClFN5O5 and a molecular weight of 459.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• PubChem CID: 20852357
• Molecular Formula: C20H15ClFN5O5
• Molecular Weight: 459.82 g/mol
• Exact Mass: 459.07
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• SMILES: O=C(CN1N=NC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15ClFN5O5/c21-12-6-11(2-3-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)8-16(28)23-7-10-1-4-14-15(5-10)32-9-31-14/h1-6,17-18H,7-9H2,(H,23,28)
• InChIKey: NGEPDCVDRGTSQX-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.82
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20852357) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is O=C(CN1N=NC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

The InChIKey is NGEPDCVDRGTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O5/c21-12-6-11(2-3-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)8-16(28)23-7-10-1-4-14-15(5-10)32-9-31-14/h1-6,17-18H,7-9H2,(H,23,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 459.82 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20852357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).