6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H10ClN5S — CID 4913608

About 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4913608) has the molecular formula C16H10ClN5S and a molecular weight of 339.81 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 4913608
• Molecular Formula: C16H10ClN5S
• Molecular Weight: 339.81 g/mol
• Exact Mass: 339.03
• IUPAC Name: 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1cccc(C=Cc2nn3c(-c4ccncc4)nnc3s2)c1
• InChI: InChI=1S/C16H10ClN5S/c17-13-3-1-2-11(10-13)4-5-14-21-22-15(19-20-16(22)23-14)12-6-8-18-9-7-12/h1-10H
• InChIKey: BECTYCJDPXFTBN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 55.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.81
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4913608) is 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cccc(C=Cc2nn3c(-c4ccncc4)nnc3s2)c1.

What is the InChIKey of 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is BECTYCJDPXFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5S/c17-13-3-1-2-11(10-13)4-5-14-21-22-15(19-20-16(22)23-14)12-6-8-18-9-7-12/h1-10H.

What are the key properties of 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 339.81 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4913608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).