[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine

C12H13N5O2S — CID 114353797

About [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine

[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine (PubChem CID 114353797) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine.

Molecular Properties

• Compound Name: [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
• PubChem CID: 114353797
• Molecular Formula: C12H13N5O2S
• Molecular Weight: 291.34 g/mol
• Exact Mass: 291.08
• IUPAC Name: [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
• SMILES: NCc1ccc(-c2nn3c(C4CCCO4)nnc3s2)o1
• InChI: InChI=1S/C12H13N5O2S/c13-6-7-3-4-9(19-7)11-16-17-10(8-2-1-5-18-8)14-15-12(17)20-11/h3-4,8H,1-2,5-6,13H2
• InChIKey: BVIOQXBOTZMAJW-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 91.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.34
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine?

The IUPAC name of [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine (CID 114353797) is [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine.

What is the SMILES notation for [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine?

The canonical SMILES for [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine is NCc1ccc(-c2nn3c(C4CCCO4)nnc3s2)o1.

What is the InChIKey of [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine?

The InChIKey is BVIOQXBOTZMAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-6-7-3-4-9(19-7)11-16-17-10(8-2-1-5-18-8)14-15-12(17)20-11/h3-4,8H,1-2,5-6,13H2.

What are the key properties of [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine?

[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine has a molecular weight of 291.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine is sourced from PubChem (CID 114353797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).