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

C24H22N4O3S — CID 83275262

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

3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 83275262) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 83275262
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
• SMILES: C=CCn1c(SCc2cccc(C(=O)Nc3ccc(OC)cc3)c2)nnc1-c1ccco1
• InChI: InChI=1S/C24H22N4O3S/c1-3-13-28-22(21-8-5-14-31-21)26-27-24(28)32-16-17-6-4-7-18(15-17)23(29)25-19-9-11-20(30-2)12-10-19/h3-12,14-15H,1,13,16H2,2H3,(H,25,29)
• InChIKey: YXCQGUJITNLCLR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?

The IUPAC name of 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 83275262) is 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

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

The canonical SMILES for 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is C=CCn1c(SCc2cccc(C(=O)Nc3ccc(OC)cc3)c2)nnc1-c1ccco1.

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

The InChIKey is YXCQGUJITNLCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-13-28-22(21-8-5-14-31-21)26-27-24(28)32-16-17-6-4-7-18(15-17)23(29)25-19-9-11-20(30-2)12-10-19/h3-12,14-15H,1,13,16H2,2H3,(H,25,29).

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

3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 446.53 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 83275262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).