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

C29H36N6O2 — CID 135698293

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

2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698293) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135698293
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C29H36N6O2/c1-4-9-26-30-21(3)27-29(36)31-28(32-35(26)27)24-18-23(12-13-25(24)37-5-2)20-34-16-14-33(15-17-34)19-22-10-7-6-8-11-22/h6-8,10-13,18H,4-5,9,14-17,19-20H2,1-3H3,(H,31,32,36)
• InChIKey: PIMSYVWOPBKQPD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698293) is 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3OCC)nn12.

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

The InChIKey is PIMSYVWOPBKQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-9-26-30-21(3)27-29(36)31-28(32-35(26)27)24-18-23(12-13-25(24)37-5-2)20-34-16-14-33(15-17-34)19-22-10-7-6-8-11-22/h6-8,10-13,18H,4-5,9,14-17,19-20H2,1-3H3,(H,31,32,36).

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

2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 500.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).