ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate

C13H13N5O2S — CID 114352700

About ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate

ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate (PubChem CID 114352700) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
• PubChem CID: 114352700
• Molecular Formula: C13H13N5O2S
• Molecular Weight: 303.35 g/mol
• Exact Mass: 303.08
• IUPAC Name: ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
• SMILES: CCOC(=O)C(C)c1nn2c(-c3cccnc3)nnc2s1
• InChI: InChI=1S/C13H13N5O2S/c1-3-20-12(19)8(2)11-17-18-10(15-16-13(18)21-11)9-5-4-6-14-7-9/h4-8H,3H2,1-2H3
• InChIKey: FZMNLGULSAUDCX-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.35
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate (CID 114352700) is ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate.

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

The canonical SMILES for ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate is CCOC(=O)C(C)c1nn2c(-c3cccnc3)nnc2s1.

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

The InChIKey is FZMNLGULSAUDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-3-20-12(19)8(2)11-17-18-10(15-16-13(18)21-11)9-5-4-6-14-7-9/h4-8H,3H2,1-2H3.

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

ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate has a molecular weight of 303.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate is sourced from PubChem (CID 114352700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).