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

C15H10Cl3N3OS — CID 42977553

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

1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one (PubChem CID 42977553) has the molecular formula C15H10Cl3N3OS and a molecular weight of 386.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one
• PubChem CID: 42977553
• Molecular Formula: C15H10Cl3N3OS
• Molecular Weight: 386.69 g/mol
• Exact Mass: 384.96
• IUPAC Name: 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one
• SMILES: CC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C15H10Cl3N3OS/c1-8(13(22)9-2-4-10(16)5-3-9)23-15-20-19-14-12(18)6-11(17)7-21(14)15/h2-8H,1H3
• InChIKey: JAIFJRFSHRCVTJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 47.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.69
LogP ≤ 5	5.05
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]propan-1-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one (CID 42977553) is 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)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]propan-1-one?

The InChIKey is JAIFJRFSHRCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3OS/c1-8(13(22)9-2-4-10(16)5-3-9)23-15-20-19-14-12(18)6-11(17)7-21(14)15/h2-8H,1H3.

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

1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one has a molecular weight of 386.69 g/mol, XLogP of 5.05, 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]propan-1-one is sourced from PubChem (CID 42977553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).