1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone

C14H8Cl3N3OS — CID 29180949

About 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone (PubChem CID 29180949) has the molecular formula C14H8Cl3N3OS and a molecular weight of 372.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
• PubChem CID: 29180949
• Molecular Formula: C14H8Cl3N3OS
• Molecular Weight: 372.66 g/mol
• Exact Mass: 370.95
• IUPAC Name: 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nnc2c(Cl)cc(Cl)cn12)c1ccc(Cl)cc1
• InChI: InChI=1S/C14H8Cl3N3OS/c15-9-3-1-8(2-4-9)12(21)7-22-14-19-18-13-11(17)5-10(16)6-20(13)14/h1-6H,7H2
• InChIKey: HFUMZUHTNHKTOO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 47.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone (CID 29180949) is 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2c(Cl)cc(Cl)cn12)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone?

The InChIKey is HFUMZUHTNHKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3OS/c15-9-3-1-8(2-4-9)12(21)7-22-14-19-18-13-11(17)5-10(16)6-20(13)14/h1-6H,7H2.

What are the key properties of 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone?

1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone has a molecular weight of 372.66 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 29180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).