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

C24H33N5O5S — CID 135856742

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

2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135856742) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135856742
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CO)CC2)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C24H33N5O5S/c1-4-6-21-25-16(3)22-24(31)26-23(27-29(21)22)19-14-18(7-8-20(19)34-13-5-2)35(32,33)28-11-9-17(15-30)10-12-28/h7-8,14,17,30H,4-6,9-13,15H2,1-3H3,(H,26,27,31)
• InChIKey: LRJINVKJVXPZJA-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135856742) is 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCOc1ccc(S(=O)(=O)N2CCC(CO)CC2)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1.

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

The InChIKey is LRJINVKJVXPZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-4-6-21-25-16(3)22-24(31)26-23(27-29(21)22)19-14-18(7-8-20(19)34-13-5-2)35(32,33)28-11-9-17(15-30)10-12-28/h7-8,14,17,30H,4-6,9-13,15H2,1-3H3,(H,26,27,31).

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

2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 503.63 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).