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

C25H24N4O2S — CID 83277590

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

N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83277590) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 83277590
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: C=CCn1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1ccc(C)cc1
• InChI: InChI=1S/C25H24N4O2S/c1-3-13-29-23(20-11-9-18(2)10-12-20)27-28-25(29)32-17-19-6-4-7-21(15-19)24(30)26-16-22-8-5-14-31-22/h3-12,14-15H,1,13,16-17H2,2H3,(H,26,30)
• InChIKey: KIEAXFMOBDKERE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83277590) is N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is C=CCn1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1ccc(C)cc1.

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

The InChIKey is KIEAXFMOBDKERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-13-29-23(20-11-9-18(2)10-12-20)27-28-25(29)32-17-19-6-4-7-21(15-19)24(30)26-16-22-8-5-14-31-22/h3-12,14-15H,1,13,16-17H2,2H3,(H,26,30).

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

N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).