methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate

C26H28FN7O3S — CID 142552483

About methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate

methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate (PubChem CID 142552483) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate.

Molecular Properties

• Compound Name: methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate
• PubChem CID: 142552483
• Molecular Formula: C26H28FN7O3S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.20
• IUPAC Name: methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate
• SMILES: CS/C(C)=N\c1ccc(-n2ncnc2C2CC(n3cc(-c4cccc(F)c4C)nn3)C(O)C(CO)O2)cc1
• InChI: InChI=1S/C26H28FN7O3S/c1-15-19(5-4-6-20(15)27)21-12-33(32-31-21)22-11-23(37-24(13-35)25(22)36)26-28-14-29-34(26)18-9-7-17(8-10-18)30-16(2)38-3/h4-10,12,14,22-25,35-36H,11,13H2,1-3H3/b30-16-
• InChIKey: IKOFMDDFQOSEPT-UHBFCERESA-N
• XLogP: 3.81
• TPSA: 123.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate?

The IUPAC name of methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate (CID 142552483) is methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate.

What is the SMILES notation for methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate?

The canonical SMILES for methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate is CS/C(C)=N\c1ccc(-n2ncnc2C2CC(n3cc(-c4cccc(F)c4C)nn3)C(O)C(CO)O2)cc1.

What is the InChIKey of methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate?

The InChIKey is IKOFMDDFQOSEPT-UHBFCERESA-N. The full InChI is InChI=1S/C26H28FN7O3S/c1-15-19(5-4-6-20(15)27)21-12-33(32-31-21)22-11-23(37-24(13-35)25(22)36)26-28-14-29-34(26)18-9-7-17(8-10-18)30-16(2)38-3/h4-10,12,14,22-25,35-36H,11,13H2,1-3H3/b30-16-.

What are the key properties of methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate?

methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate has a molecular weight of 537.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate is sourced from PubChem (CID 142552483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).