4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

C22H20ClN3O2S — CID 18282850

About 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 18282850) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
• PubChem CID: 18282850
• Molecular Formula: C22H20ClN3O2S
• Molecular Weight: 425.94 g/mol
• Exact Mass: 425.10
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
• SMILES: CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClN3O2S/c1-4-26-21(15-5-7-17(23)8-6-15)24-25-22(26)29-12-16-11-20(27)28-19-10-14(3)13(2)9-18(16)19/h5-11H,4,12H2,1-3H3
• InChIKey: IDNABGRCWNBQKE-UHFFFAOYSA-N
• XLogP: 5.63
• 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	425.94
LogP ≤ 5	5.63
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-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 18282850) is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

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

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is IDNABGRCWNBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-4-26-21(15-5-7-17(23)8-6-15)24-25-22(26)29-12-16-11-20(27)28-19-10-14(3)13(2)9-18(16)19/h5-11H,4,12H2,1-3H3.

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

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 425.94 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 18282850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).