[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H23N5O5S — CID 4847413

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4847413) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 4847413
• Molecular Formula: C17H23N5O5S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.14
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: Cc1ccn2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1
• InChI: InChI=1S/C17H23N5O5S/c1-11(2)8-21(13-5-7-28(25,26)10-13)14(23)9-27-16(24)15-19-17-18-12(3)4-6-22(17)20-15/h4,6,11,13H,5,7-10H2,1-3H3
• InChIKey: RYKLKMFYUQCZPK-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 123.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	0.26
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)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4847413) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

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

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccn2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1.

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

The InChIKey is RYKLKMFYUQCZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-11(2)8-21(13-5-7-28(25,26)10-13)14(23)9-27-16(24)15-19-17-18-12(3)4-6-22(17)20-15/h4,6,11,13H,5,7-10H2,1-3H3.

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

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 0.26, 6 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)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4847413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).