ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate

C14H20N6O3S — CID 110385547

About ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 110385547) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate
• PubChem CID: 110385547
• Molecular Formula: C14H20N6O3S
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.13
• IUPAC Name: ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CCc2nn3c(C)nnc3s2)CC1
• InChI: InChI=1S/C14H20N6O3S/c1-3-23-14(22)19-8-6-18(7-9-19)12(21)5-4-11-17-20-10(2)15-16-13(20)24-11/h3-9H2,1-2H3
• InChIKey: SDKPBXYNKCUWAH-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 92.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate (CID 110385547) is ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2nn3c(C)nnc3s2)CC1.

What is the InChIKey of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate?

The InChIKey is SDKPBXYNKCUWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-3-23-14(22)19-8-6-18(7-9-19)12(21)5-4-11-17-20-10(2)15-16-13(20)24-11/h3-9H2,1-2H3.

What are the key properties of ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate?

ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110385547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).