4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C26H20FN3O4S — CID 31177480

About 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 31177480) has the molecular formula C26H20FN3O4S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
• PubChem CID: 31177480
• Molecular Formula: C26H20FN3O4S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
• SMILES: Cc1c(O)ccc2c(CSc3nnc(COc4ccccc4F)n3-c3ccccc3)cc(=O)oc12
• InChI: InChI=1S/C26H20FN3O4S/c1-16-21(31)12-11-19-17(13-24(32)34-25(16)19)15-35-26-29-28-23(30(26)18-7-3-2-4-8-18)14-33-22-10-6-5-9-20(22)27/h2-13,31H,14-15H2,1H3
• InChIKey: JNXKLPPWQJZVRC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?

The IUPAC name of 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 31177480) is 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

What is the SMILES notation for 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?

The canonical SMILES for 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(COc4ccccc4F)n3-c3ccccc3)cc(=O)oc12.

What is the InChIKey of 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?

The InChIKey is JNXKLPPWQJZVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S/c1-16-21(31)12-11-19-17(13-24(32)34-25(16)19)15-35-26-29-28-23(30(26)18-7-3-2-4-8-18)14-33-22-10-6-5-9-20(22)27/h2-13,31H,14-15H2,1H3.

What are the key properties of 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?

4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 489.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 31177480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).