4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C23H22FN3O2S — CID 30194935

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

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 30194935) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• PubChem CID: 30194935
• Molecular Formula: C23H22FN3O2S
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.14
• IUPAC Name: 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• SMILES: Cc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4F)n3C)c2cc1C(C)C
• InChI: InChI=1S/C23H22FN3O2S/c1-13(2)17-11-18-15(10-21(28)29-20(18)9-14(17)3)12-30-23-26-25-22(27(23)4)16-7-5-6-8-19(16)24/h5-11,13H,12H2,1-4H3
• InChIKey: TWQBGHYWUTXSAQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	5.45
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 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 30194935) is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

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

The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(-c4ccccc4F)n3C)c2cc1C(C)C.

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

The InChIKey is TWQBGHYWUTXSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-13(2)17-11-18-15(10-21(28)29-20(18)9-14(17)3)12-30-23-26-25-22(27(23)4)16-7-5-6-8-19(16)24/h5-11,13H,12H2,1-4H3.

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

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 423.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 30194935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).