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

C30H38N6O5S — CID 135769452

IUPAC2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C30H38N6O5S/c1-5-7-8-9-27-31-21(3)28-30(37)32-29(33-36(27)28)25-20-24(14-15-26(25)41-6-2)42(38,39)35-18-16-34(17-19-35)22-10-12-23(40-4)13-11-22/h10-15,20H,5-9,16-19H2,1-4H3,(H,32,33,37)
InChIKeyWIEWUJGBCHYKJZ-UHFFFAOYSA-N
MW594.74 g/mol
LogP4.04
Rot. Bonds11

About 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769452) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135769452
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C30H38N6O5S/c1-5-7-8-9-27-31-21(3)28-30(37)32-29(33-36(27)28)25-20-24(14-15-26(25)41-6-2)42(38,39)35-18-16-34(17-19-35)22-10-12-23(40-4)13-11-22/h10-15,20H,5-9,16-19H2,1-4H3,(H,32,33,37)
InChIKeyWIEWUJGBCHYKJZ-UHFFFAOYSA-N
XLogP4.04
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769452) is 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-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-pentyl-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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCc1nc(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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is WIEWUJGBCHYKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-5-7-8-9-27-31-21(3)28-30(37)32-29(33-36(27)28)25-20-24(14-15-26(25)41-6-2)42(38,39)35-18-16-34(17-19-35)22-10-12-23(40-4)13-11-22/h10-15,20H,5-9,16-19H2,1-4H3,(H,32,33,37).
What are the key properties of 2-[2-ethoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-pentyl-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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 594.74 g/mol, XLogP of 4.04, 11 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-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).