methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

C19H18ClN3O3S — CID 7869617

About methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 7869617) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
• PubChem CID: 7869617
• Molecular Formula: C19H18ClN3O3S
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.08
• IUPAC Name: methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
• SMILES: C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H18ClN3O3S/c1-4-9-23-17(13-5-7-14(20)8-6-13)21-22-19(23)27-11-15-10-16(12(2)26-15)18(24)25-3/h4-8,10H,1,9,11H2,2-3H3
• InChIKey: RSVIVVKSNFJIRU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 7869617) is methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.

What is the SMILES notation for methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?

The canonical SMILES for methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?

The InChIKey is RSVIVVKSNFJIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-4-9-23-17(13-5-7-14(20)8-6-13)21-22-19(23)27-11-15-10-16(12(2)26-15)18(24)25-3/h4-8,10H,1,9,11H2,2-3H3.

What are the key properties of methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?

methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7869617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).