1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

C15H19N5O3S — CID 2091868

About 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 2091868) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 2091868
• Molecular Formula: C15H19N5O3S
• Molecular Weight: 349.42 g/mol
• Exact Mass: 349.12
• IUPAC Name: 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1
• InChI: InChI=1S/C15H19N5O3S/c1-9-7-10(2)20-14(16-9)17-15(18-20)24-8-12(21)19-5-3-11(4-6-19)13(22)23/h7,11H,3-6,8H2,1-2H3,(H,22,23)
• InChIKey: MSHMBCSFKYKEDT-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.42
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 2091868) is 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1.

What is the InChIKey of 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?

The InChIKey is MSHMBCSFKYKEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-9-7-10(2)20-14(16-9)17-15(18-20)24-8-12(21)19-5-3-11(4-6-19)13(22)23/h7,11H,3-6,8H2,1-2H3,(H,22,23).

What are the key properties of 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?

1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2091868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).