N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

C21H21N5O3 — CID 16898436

About N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 16898436) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
• PubChem CID: 16898436
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
• SMILES: Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccccc2C)c(=O)c3=O)cc1
• InChI: InChI=1S/C21H21N5O3/c1-14-7-9-16(10-8-14)24-11-12-25-19(28)20(29)26(23-21(24)25)13-18(27)22-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,22,27)
• InChIKey: HHOVORFJCDRUED-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?

The IUPAC name of N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (CID 16898436) is N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

What is the SMILES notation for N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?

The canonical SMILES for N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccccc2C)c(=O)c3=O)cc1.

What is the InChIKey of N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?

The InChIKey is HHOVORFJCDRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-7-9-16(10-8-14)24-11-12-25-19(28)20(29)26(23-21(24)25)13-18(27)22-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,22,27).

What are the key properties of N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?

N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 391.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 16898436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).