2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane

C47H64N12O4S — CID 158432315

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane (PubChem CID 158432315) has the molecular formula C47H64N12O4S and a molecular weight of 893.18 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane.

Molecular Properties

• Compound Name: 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
• PubChem CID: 158432315
• Molecular Formula: C47H64N12O4S
• Molecular Weight: 893.18 g/mol
• Exact Mass: 892.49
• IUPAC Name: 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
• SMILES: C.CC1CN(Cc2ccccc2)CC1c1nn2c(C3CCNCC3)ncc2c(=O)[nH]1.CCS(=O)(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ccccc5)CC4C)nn23)CC1
• InChI: InChI=1S/C24H32N6O3S.C22H28N6O.CH4/c1-3-34(32,33)29-11-9-19(10-12-29)23-25-13-21-24(31)26-22(27-30(21)23)20-16-28(14-17(20)2)15-18-7-5-4-6-8-18;1-15-12-27(13-16-5-3-2-4-6-16)14-18(15)20-25-22(29)19-11-24-21(28(19)26-20)17-7-9-23-10-8-17;/h4-8,13,17,19-20H,3,9-12,14-16H2,1-2H3,(H,26,27,31);2-6,11,15,17-18,23H,7-10,12-14H2,1H3,(H,25,26,29);1H4
• InChIKey: HBUOZPKUUDMPPF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 181.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.18
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane?

The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane (CID 158432315) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane.

What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane?

The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane is C.CC1CN(Cc2ccccc2)CC1c1nn2c(C3CCNCC3)ncc2c(=O)[nH]1.CCS(=O)(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ccccc5)CC4C)nn23)CC1.

What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane?

The InChIKey is HBUOZPKUUDMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S.C22H28N6O.CH4/c1-3-34(32,33)29-11-9-19(10-12-29)23-25-13-21-24(31)26-22(27-30(21)23)20-16-28(14-17(20)2)15-18-7-5-4-6-8-18;1-15-12-27(13-16-5-3-2-4-6-16)14-18(15)20-25-22(29)19-11-24-21(28(19)26-20)17-7-9-23-10-8-17;/h4-8,13,17,19-20H,3,9-12,14-16H2,1-2H3,(H,26,27,31);2-6,11,15,17-18,23H,7-10,12-14H2,1H3,(H,25,26,29);1H4.

What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane?

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane has a molecular weight of 893.18 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane is sourced from PubChem (CID 158432315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).