2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C32H48N6O4S — CID 135769496

About 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769496) has the molecular formula C32H48N6O4S and a molecular weight of 612.84 g/mol. Its IUPAC name is 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769496
• Molecular Formula: C32H48N6O4S
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.35
• IUPAC Name: 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-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(C5CCCC5)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C32H48N6O4S/c1-5-8-9-10-13-24(6-2)31-33-23(4)29-32(39)34-30(35-38(29)31)27-22-26(16-17-28(27)42-7-3)43(40,41)37-20-18-36(19-21-37)25-14-11-12-15-25/h16-17,22,24-25H,5-15,18-21H2,1-4H3,(H,34,35,39)
• InChIKey: HTWSAMCYRLKRJL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769496) is 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-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(C5CCCC5)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is HTWSAMCYRLKRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O4S/c1-5-8-9-10-13-24(6-2)31-33-23(4)29-32(39)34-30(35-38(29)31)27-22-26(16-17-28(27)42-7-3)43(40,41)37-20-18-36(19-21-37)25-14-11-12-15-25/h16-17,22,24-25H,5-15,18-21H2,1-4H3,(H,34,35,39).

What are the key properties of 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 612.84 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).