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

C22H29N5O4S — CID 135565220

IUPAC2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-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)N4CCCCC4)ccc3OCC)nn12
InChIInChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
InChIKeyQAYHPAMSDMZXJB-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.92
Rot. Bonds7

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

2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135565220) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135565220
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-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)N4CCCCC4)ccc3OCC)nn12
InChIInChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
InChIKeyQAYHPAMSDMZXJB-UHFFFAOYSA-N
XLogP2.92
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135565220) is 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-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-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-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)N4CCCCC4)ccc3OCC)nn12.
What is the InChIKey of 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is QAYHPAMSDMZXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28).
What are the key properties of 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 459.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135565220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).