3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole

C25H32FN5O2S — CID 129376956

About 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole

3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 129376956) has the molecular formula C25H32FN5O2S and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
• PubChem CID: 129376956
• Molecular Formula: C25H32FN5O2S
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.23
• IUPAC Name: 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
• SMILES: CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)no1
• InChI: InChI=1S/C25H32FN5O2S/c1-15(2)10-24-27-22(30-33-24)14-34-25-29-28-23(13-32-21-7-5-4-6-20(21)26)31(25)16(3)19-12-17-8-9-18(19)11-17/h4-7,15-19H,8-14H2,1-3H3/t16-,17-,18-,19+/m0/s1
• InChIKey: QDTRFTUZTGDZPR-CADBVGFASA-N
• XLogP: 5.87
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole (CID 129376956) is 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1nc(CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)no1.

What is the InChIKey of 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

The InChIKey is QDTRFTUZTGDZPR-CADBVGFASA-N. The full InChI is InChI=1S/C25H32FN5O2S/c1-15(2)10-24-27-22(30-33-24)14-34-25-29-28-23(13-32-21-7-5-4-6-20(21)26)31(25)16(3)19-12-17-8-9-18(19)11-17/h4-7,15-19H,8-14H2,1-3H3/t16-,17-,18-,19+/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?

3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 485.63 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 129376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).