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2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C29H34FN5O5S — CID 135707854

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)c5ccc(F)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C29H34FN5O5S/c1-4-6-25-31-18(3)26-29(37)32-28(33-35(25)26)23-17-22(11-12-24(23)40-5-2)41(38,39)34-15-13-20(14-16-34)27(36)19-7-9-21(30)10-8-19/h7-12,17,20,27,36H,4-6,13-16H2,1-3H3,(H,32,33,37)
InChIKeyJZEHXPVCCOBSLK-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.02
Rot. Bonds9

About 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135707854) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135707854
Molecular FormulaC29H34FN5O5S
Molecular Weight583.69 g/mol
Exact Mass583.23
IUPAC Name2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)c5ccc(F)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C29H34FN5O5S/c1-4-6-25-31-18(3)26-29(37)32-28(33-35(25)26)23-17-22(11-12-24(23)40-5-2)41(38,39)34-15-13-20(14-16-34)27(36)19-7-9-21(30)10-8-19/h7-12,17,20,27,36H,4-6,13-16H2,1-3H3,(H,32,33,37)
InChIKeyJZEHXPVCCOBSLK-UHFFFAOYSA-N
XLogP4.02
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135707854) is 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)c5ccc(F)cc5)CC4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JZEHXPVCCOBSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-4-6-25-31-18(3)26-29(37)32-28(33-35(25)26)23-17-22(11-12-24(23)40-5-2)41(38,39)34-15-13-20(14-16-34)27(36)19-7-9-21(30)10-8-19/h7-12,17,20,27,36H,4-6,13-16H2,1-3H3,(H,32,33,37).
What are the key properties of 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 583.69 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135707854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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