2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H19N5O3S2 — CID 2998489

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 2998489) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
• PubChem CID: 2998489
• Molecular Formula: C14H19N5O3S2
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.09
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1
• InChI: InChI=1S/C14H19N5O3S2/c1-9-6-10(2)19-13(15-9)16-17-14(19)23-7-12(20)18(3)11-4-5-24(21,22)8-11/h6,11H,4-5,7-8H2,1-3H3
• InChIKey: LGNKHVBIYNHNNY-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 97.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 2998489) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1.

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

The InChIKey is LGNKHVBIYNHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-9-6-10(2)19-13(15-9)16-17-14(19)23-7-12(20)18(3)11-4-5-24(21,22)8-11/h6,11H,4-5,7-8H2,1-3H3.

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 369.47 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 2998489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).