ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate

C18H19N5O3S — CID 110385962

About ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate

ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate (PubChem CID 110385962) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
• PubChem CID: 110385962
• Molecular Formula: C18H19N5O3S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.12
• IUPAC Name: ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)CCc1nn2c(C3CC3)nnc2s1
• InChI: InChI=1S/C18H19N5O3S/c1-2-26-17(25)12-5-3-4-6-13(12)19-14(24)9-10-15-22-23-16(11-7-8-11)20-21-18(23)27-15/h3-6,11H,2,7-10H2,1H3,(H,19,24)
• InChIKey: CRPNJGJKRXDUIA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?

The IUPAC name of ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate (CID 110385962) is ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate.

What is the SMILES notation for ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?

The canonical SMILES for ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCc1nn2c(C3CC3)nnc2s1.

What is the InChIKey of ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?

The InChIKey is CRPNJGJKRXDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-26-17(25)12-5-3-4-6-13(12)19-14(24)9-10-15-22-23-16(11-7-8-11)20-21-18(23)27-15/h3-6,11H,2,7-10H2,1H3,(H,19,24).

What are the key properties of ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate?

ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 110385962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).