2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C14H19N5OS — CID 1086627

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1086627) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
• PubChem CID: 1086627
• Molecular Formula: C14H19N5OS
• Molecular Weight: 305.41 g/mol
• Exact Mass: 305.13
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
• SMILES: Cc1cc(C)n2c(SCC(=O)N3CCCCC3)nnc2n1
• InChI: InChI=1S/C14H19N5OS/c1-10-8-11(2)19-13(15-10)16-17-14(19)21-9-12(20)18-6-4-3-5-7-18/h8H,3-7,9H2,1-2H3
• InChIKey: BVPRSWYGXMSEIY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.41
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1086627) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1cc(C)n2c(SCC(=O)N3CCCCC3)nnc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?

The InChIKey is BVPRSWYGXMSEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10-8-11(2)19-13(15-10)16-17-14(19)21-9-12(20)18-6-4-3-5-7-18/h8H,3-7,9H2,1-2H3.

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 305.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).