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

C19H15ClFN5O3S — CID 16824522

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

2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 16824522) has the molecular formula C19H15ClFN5O3S and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 16824522
• Molecular Formula: C19H15ClFN5O3S
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.06
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32)c1
• InChI: InChI=1S/C19H15ClFN5O3S/c1-30-12-4-2-3-10(7-12)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-5-6-14(21)13(20)8-11/h2-8,16-17H,9H2,1H3,(H,22,27)
• InChIKey: PQLYTAUTWLVSMS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 16824522) is 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32)c1.

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

The InChIKey is PQLYTAUTWLVSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O3S/c1-30-12-4-2-3-10(7-12)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)11-5-6-14(21)13(20)8-11/h2-8,16-17H,9H2,1H3,(H,22,27).

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

2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 447.88 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16824522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).