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

C19H17N5O2S — CID 38842040

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 38842040) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 38842040
• Molecular Formula: C19H17N5O2S
• Molecular Weight: 379.45 g/mol
• Exact Mass: 379.11
• IUPAC Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: C=CCn1c(SCc2nnc(-c3ccc(C)cc3)o2)nnc1-c1ccco1
• InChI: InChI=1S/C19H17N5O2S/c1-3-10-24-17(15-5-4-11-25-15)21-23-19(24)27-12-16-20-22-18(26-16)14-8-6-13(2)7-9-14/h3-9,11H,1,10,12H2,2H3
• InChIKey: UCDNZEKIHBYKSV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 82.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.45
LogP ≤ 5	4.37
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 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 38842040) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is C=CCn1c(SCc2nnc(-c3ccc(C)cc3)o2)nnc1-c1ccco1.

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

The InChIKey is UCDNZEKIHBYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-3-10-24-17(15-5-4-11-25-15)21-23-19(24)27-12-16-20-22-18(26-16)14-8-6-13(2)7-9-14/h3-9,11H,1,10,12H2,2H3.

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 379.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 38842040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).