3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H15ClN4O3 — CID 18591033

About 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 18591033) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 18591033
• Molecular Formula: C18H15ClN4O3
• Molecular Weight: 370.80 g/mol
• Exact Mass: 370.08
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)C3N=NN(Cc4ccccc4Cl)C3C2=O)cc1
• InChI: InChI=1S/C18H15ClN4O3/c1-26-13-8-6-12(7-9-13)23-17(24)15-16(18(23)25)22(21-20-15)10-11-4-2-3-5-14(11)19/h2-9,15-16H,10H2,1H3
• InChIKey: NZQBOKANXRQAPA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.80
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 18591033) is 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)C3N=NN(Cc4ccccc4Cl)C3C2=O)cc1.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is NZQBOKANXRQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-26-13-8-6-12(7-9-13)23-17(24)15-16(18(23)25)22(21-20-15)10-11-4-2-3-5-14(11)19/h2-9,15-16H,10H2,1H3.

What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 370.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 18591033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).