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

C25H21N3O2S — CID 112782015

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

1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 112782015) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 112782015
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C25H21N3O2S/c1-3-28-24(18-9-6-7-16(2)13-18)26-27-25(28)31-15-19-14-22(29)30-21-12-11-17-8-4-5-10-20(17)23(19)21/h4-14H,3,15H2,1-2H3
• InChIKey: HOGVQOHXDGOCPS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.83
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-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 112782015) is 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

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

The canonical SMILES for 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccc(C)c1.

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

The InChIKey is HOGVQOHXDGOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-3-28-24(18-9-6-7-16(2)13-18)26-27-25(28)31-15-19-14-22(29)30-21-12-11-17-8-4-5-10-20(17)23(19)21/h4-14H,3,15H2,1-2H3.

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

1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 427.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 112782015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).