[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H28N4O3S — CID 8537612

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 8537612) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• PubChem CID: 8537612
• Molecular Formula: C20H28N4O3S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.19
• IUPAC Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• SMILES: Cc1nnc(SCC(=O)OCC(=O)N(C(C)C)C(C)C)n1Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3S/c1-14(2)24(15(3)4)18(25)12-27-19(26)13-28-20-22-21-16(5)23(20)11-17-9-7-6-8-10-17/h6-10,14-15H,11-13H2,1-5H3
• InChIKey: KIQJDXGKLNAEJJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 8537612) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cc1nnc(SCC(=O)OCC(=O)N(C(C)C)C(C)C)n1Cc1ccccc1.

What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The InChIKey is KIQJDXGKLNAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14(2)24(15(3)4)18(25)12-27-19(26)13-28-20-22-21-16(5)23(20)11-17-9-7-6-8-10-17/h6-10,14-15H,11-13H2,1-5H3.

What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 404.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 8537612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).