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

C19H16ClN5O2S — CID 9439763

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

3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 9439763) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 9439763
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccoc1C
• InChI: InChI=1S/C19H16ClN5O2S/c1-3-9-25-18(13-8-10-26-12(13)2)22-23-19(25)28-11-16-21-17(24-27-16)14-6-4-5-7-15(14)20/h3-8,10H,1,9,11H2,2H3
• InChIKey: NMTMBWITTXMNHN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 82.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	5.03
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 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 9439763) is 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccoc1C.

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

The InChIKey is NMTMBWITTXMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-3-9-25-18(13-8-10-26-12(13)2)22-23-19(25)28-11-16-21-17(24-27-16)14-6-4-5-7-15(14)20/h3-8,10H,1,9,11H2,2H3.

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

3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 413.89 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9439763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).