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

C23H17N3O2S — CID 2633354

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

1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2633354) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 2633354
• Molecular Formula: C23H17N3O2S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.10
• IUPAC Name: 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: Cn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1ccccc1
• InChI: InChI=1S/C23H17N3O2S/c1-26-22(16-8-3-2-4-9-16)24-25-23(26)29-14-17-13-20(27)28-19-12-11-15-7-5-6-10-18(15)21(17)19/h2-13H,14H2,1H3
• InChIKey: SGYCIILIGOWTHO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	5.03
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-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one (CID 2633354) is 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one.

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

The canonical SMILES for 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one is Cn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1ccccc1.

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

The InChIKey is SGYCIILIGOWTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-26-22(16-8-3-2-4-9-16)24-25-23(26)29-14-17-13-20(27)28-19-12-11-15-7-5-6-10-18(15)21(17)19/h2-13H,14H2,1H3.

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

1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 399.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2633354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).