(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

C26H30FN3O2S — CID 129376732

About (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 129376732) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

• Compound Name: (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
• PubChem CID: 129376732
• Molecular Formula: C26H30FN3O2S
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.20
• IUPAC Name: (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
• SMILES: C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1
• InChI: InChI=1S/C26H30FN3O2S/c1-17(21-14-18-11-12-20(21)13-18)30-25(15-32-24-10-6-5-9-22(24)27)28-29-26(30)33-16-23(31)19-7-3-2-4-8-19/h2-10,17-18,20-21,23,31H,11-16H2,1H3/t17-,18+,20+,21+,23-/m1/s1
• InChIKey: MZFWZNQBKZTBII-JWKIXQPRSA-N
• XLogP: 5.82
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 129376732) is (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

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

The canonical SMILES for (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SC[C@@H](O)c1ccccc1.

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

The InChIKey is MZFWZNQBKZTBII-JWKIXQPRSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-17(21-14-18-11-12-20(21)13-18)30-25(15-32-24-10-6-5-9-22(24)27)28-29-26(30)33-16-23(31)19-7-3-2-4-8-19/h2-10,17-18,20-21,23,31H,11-16H2,1H3/t17-,18+,20+,21+,23-/m1/s1.

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

(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 467.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 129376732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).