3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H11ClN6OS — CID 30373480

About 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30373480) has the molecular formula C14H11ClN6OS and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 30373480
• Molecular Formula: C14H11ClN6OS
• Molecular Weight: 346.80 g/mol
• Exact Mass: 346.04
• IUPAC Name: 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1cc(-c2nn3c(COc4ccc(Cl)cc4)nnc3s2)n[nH]1
• InChI: InChI=1S/C14H11ClN6OS/c1-8-6-11(17-16-8)13-20-21-12(18-19-14(21)23-13)7-22-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: IBCJUCQSFDEZAO-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.80
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30373480) is 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nn3c(COc4ccc(Cl)cc4)nnc3s2)n[nH]1.

What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is IBCJUCQSFDEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6OS/c1-8-6-11(17-16-8)13-20-21-12(18-19-14(21)23-13)7-22-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,16,17).

What are the key properties of 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 346.80 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30373480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).