2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C34H46N6O5S — CID 135769453

About 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769453) has the molecular formula C34H46N6O5S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769453
• Molecular Formula: C34H46N6O5S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.33
• IUPAC Name: 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C34H46N6O5S/c1-6-9-10-11-12-25(7-2)33-35-24(4)31-34(41)36-32(37-40(31)33)29-23-28(17-18-30(29)45-8-3)46(42,43)39-21-19-38(20-22-39)26-13-15-27(44-5)16-14-26/h13-18,23,25H,6-12,19-22H2,1-5H3,(H,36,37,41)
• InChIKey: MHBIWHVJKJYSSN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769453) is 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is MHBIWHVJKJYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O5S/c1-6-9-10-11-12-25(7-2)33-35-24(4)31-34(41)36-32(37-40(31)33)29-23-28(17-18-30(29)45-8-3)46(42,43)39-21-19-38(20-22-39)26-13-15-27(44-5)16-14-26/h13-18,23,25H,6-12,19-22H2,1-5H3,(H,36,37,41).

What are the key properties of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 650.85 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).