6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C21H17ClFN3O2S — CID 112784951

About 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 112784951) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 112784951
• Molecular Formula: C21H17ClFN3O2S
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.07
• IUPAC Name: 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• SMILES: CCc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C)c2cc1Cl
• InChI: InChI=1S/C21H17ClFN3O2S/c1-3-12-8-18-16(10-17(12)22)14(9-19(27)28-18)11-29-21-25-24-20(26(21)2)13-4-6-15(23)7-5-13/h4-10H,3,11H2,1-2H3
• InChIKey: HGGHOTIFZPLWIP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The IUPAC name of 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 112784951) is 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

What is the SMILES notation for 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The canonical SMILES for 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is CCc1cc2oc(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C)c2cc1Cl.

What is the InChIKey of 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is HGGHOTIFZPLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-3-12-8-18-16(10-17(12)22)14(9-19(27)28-18)11-29-21-25-24-20(26(21)2)13-4-6-15(23)7-5-13/h4-10H,3,11H2,1-2H3.

What are the key properties of 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 429.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 112784951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).