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

C25H20ClN3O3S — CID 3973528

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

1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 3973528) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 3973528
• Molecular Formula: C25H20ClN3O3S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.09
• IUPAC Name: 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: COCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H20ClN3O3S/c1-31-13-12-29-24(17-6-9-19(26)10-7-17)27-28-25(29)33-15-18-14-22(30)32-21-11-8-16-4-2-3-5-20(16)23(18)21/h2-11,14H,12-13,15H2,1H3
• InChIKey: XKFLKULOCSYXHT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 3973528) is 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is COCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is XKFLKULOCSYXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-31-13-12-29-24(17-6-9-19(26)10-7-17)27-28-25(29)33-15-18-14-22(30)32-21-11-8-16-4-2-3-5-20(16)23(18)21/h2-11,14H,12-13,15H2,1H3.

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

1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 477.97 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 3973528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).