1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C29H20FN3O2S — CID 2411049

About 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2411049) has the molecular formula C29H20FN3O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 2411049
• Molecular Formula: C29H20FN3O2S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.13
• IUPAC Name: 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: O=c1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c2c(ccc3ccccc32)o1
• InChI: InChI=1S/C29H20FN3O2S/c30-24-13-7-6-12-23(24)28-31-32-29(33(28)17-19-8-2-1-3-9-19)36-18-21-16-26(34)35-25-15-14-20-10-4-5-11-22(20)27(21)25/h1-16H,17-18H2
• InChIKey: QHHPDLJPOBGFKS-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 2411049) is 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

What is the SMILES notation for 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The canonical SMILES for 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c2c(ccc3ccccc32)o1.

What is the InChIKey of 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The InChIKey is QHHPDLJPOBGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN3O2S/c30-24-13-7-6-12-23(24)28-31-32-29(33(28)17-19-8-2-1-3-9-19)36-18-21-16-26(34)35-25-15-14-20-10-4-5-11-22(20)27(21)25/h1-16H,17-18H2.

What are the key properties of 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 493.56 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2411049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).