5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C23H17ClFN5O2S — CID 67070638

About 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070638) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 67070638
• Molecular Formula: C23H17ClFN5O2S
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.08
• IUPAC Name: 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: Cc1ccc(F)c(-c2nnc(SCc3noc(-c4cccc(Cl)c4)n3)n2Cc2ccco2)c1
• InChI: InChI=1S/C23H17ClFN5O2S/c1-14-7-8-19(25)18(10-14)21-27-28-23(30(21)12-17-6-3-9-31-17)33-13-20-26-22(32-29-20)15-4-2-5-16(24)11-15/h2-11H,12-13H2,1H3
• InChIKey: IETQFCPBHGEOGR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 82.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 67070638) is 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(F)c(-c2nnc(SCc3noc(-c4cccc(Cl)c4)n3)n2Cc2ccco2)c1.

What is the InChIKey of 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is IETQFCPBHGEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c1-14-7-8-19(25)18(10-14)21-27-28-23(30(21)12-17-6-3-9-31-17)33-13-20-26-22(32-29-20)15-4-2-5-16(24)11-15/h2-11H,12-13H2,1H3.

What are the key properties of 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 481.94 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-3-[[5-(2-fluoro-5-methylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).