6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

C21H16ClF2N3S — CID 46226948

About 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (PubChem CID 46226948) has the molecular formula C21H16ClF2N3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
• PubChem CID: 46226948
• Molecular Formula: C21H16ClF2N3S
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.07
• IUPAC Name: 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
• SMILES: C=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c(C)c1.Cl
• InChI: InChI=1S/C21H15F2N3S.ClH/c1-3-14-4-7-17(13(2)10-14)21-25-24-20-9-6-16(12-26(20)21)27-19-8-5-15(22)11-18(19)23;/h3-12H,1H2,2H3;1H
• InChIKey: BGCAUSDTMWKUSC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?

The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (CID 46226948) is 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?

The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is C=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c(C)c1.Cl.

What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?

The InChIKey is BGCAUSDTMWKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3S.ClH/c1-3-14-4-7-17(13(2)10-14)21-25-24-20-9-6-16(12-26(20)21)27-19-8-5-15(22)11-18(19)23;/h3-12H,1H2,2H3;1H.

What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?

6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is sourced from PubChem (CID 46226948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).