[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H19N5O5S — CID 25162205

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 25162205) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 25162205
• Molecular Formula: C15H19N5O5S
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.11
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)nc2n1
• InChI: InChI=1S/C15H19N5O5S/c1-9-6-10(2)20-15(16-9)17-13(18-20)14(22)25-7-12(21)19(3)11-4-5-26(23,24)8-11/h6,11H,4-5,7-8H2,1-3H3
• InChIKey: QTYUPBHOFJYHRH-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 123.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 25162205) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)nc2n1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is QTYUPBHOFJYHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-9-6-10(2)20-15(16-9)17-13(18-20)14(22)25-7-12(21)19(3)11-4-5-26(23,24)8-11/h6,11H,4-5,7-8H2,1-3H3.

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 25162205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).