3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C19H21N5O2S — CID 135816938

About 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135816938) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 135816938
• Molecular Formula: C19H21N5O2S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: CC1CCN(C(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)CC1
• InChI: InChI=1S/C19H21N5O2S/c1-13-7-9-23(10-8-13)17(26)12-27-19-22-21-18-20-16(25)11-15(24(18)19)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,20,21,25)
• InChIKey: QWEUNQRRRYBAMO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135816938) is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

What is the SMILES notation for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The canonical SMILES for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CC1CCN(C(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)CC1.

What is the InChIKey of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The InChIKey is QWEUNQRRRYBAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-7-9-23(10-8-13)17(26)12-27-19-22-21-18-20-16(25)11-15(24(18)19)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,20,21,25).

What are the key properties of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 383.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135816938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).