2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C39H28ClF5N8O2S2 — CID 161195046

About 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 161195046) has the molecular formula C39H28ClF5N8O2S2 and a molecular weight of 835.28 g/mol. Its IUPAC name is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 161195046
• Molecular Formula: C39H28ClF5N8O2S2
• Molecular Weight: 835.28 g/mol
• Exact Mass: 834.14
• IUPAC Name: 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• SMILES: FC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1.Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1ccco1
• InChI: InChI=1S/C20H14ClF3N4OS.C19H14F2N4OS/c21-16-7-6-14(20(22,23)24)10-13(16)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15;20-15-6-3-7-16(21)14(15)12-27-19-24-23-18(17-8-1-2-9-22-17)25(19)11-13-5-4-10-26-13/h1-10H,11-12H2;1-10H,11-12H2
• InChIKey: UUFOUVZRIVVMKL-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 113.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.28
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 161195046) is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is FC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1.Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1ccco1.

What is the InChIKey of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The InChIKey is UUFOUVZRIVVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS.C19H14F2N4OS/c21-16-7-6-14(20(22,23)24)10-13(16)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15;20-15-6-3-7-16(21)14(15)12-27-19-24-23-18(17-8-1-2-9-22-17)25(19)11-13-5-4-10-26-13/h1-10H,11-12H2;1-10H,11-12H2.

What are the key properties of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 835.28 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 161195046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).