methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate

C20H20ClN3O4S — CID 78859249

About methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate

methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 78859249) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
• PubChem CID: 78859249
• Molecular Formula: C20H20ClN3O4S
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.09
• IUPAC Name: methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SC(C)c1ccc(C(=O)OC)o1
• InChI: InChI=1S/C20H20ClN3O4S/c1-4-11-24-18(12-27-15-7-5-14(21)6-8-15)22-23-20(24)29-13(2)16-9-10-17(28-16)19(25)26-3/h4-10,13H,1,11-12H2,2-3H3
• InChIKey: HDGUPLGKXBZSOR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (CID 78859249) is methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is C=CCn1c(COc2ccc(Cl)cc2)nnc1SC(C)c1ccc(C(=O)OC)o1.

What is the InChIKey of methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?

The InChIKey is HDGUPLGKXBZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-4-11-24-18(12-27-15-7-5-14(21)6-8-15)22-23-20(24)29-13(2)16-9-10-17(28-16)19(25)26-3/h4-10,13H,1,11-12H2,2-3H3.

What are the key properties of methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?

methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 433.92 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 78859249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).