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

C24H21N5O2S — CID 35500322

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (PubChem CID 35500322) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
• PubChem CID: 35500322
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
• SMILES: C=CCn1c(SCc2nc3ccccc3n2-c2ccc(OC)cc2)nnc1-c1ccco1
• InChI: InChI=1S/C24H21N5O2S/c1-3-14-28-23(21-9-6-15-31-21)26-27-24(28)32-16-22-25-19-7-4-5-8-20(19)29(22)17-10-12-18(30-2)13-11-17/h3-13,15H,1,14,16H2,2H3
• InChIKey: HFSAWOLNEYHYMV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 70.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.36
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]-1-(4-methoxyphenyl)benzimidazole?

The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (CID 35500322) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.

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

The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole is C=CCn1c(SCc2nc3ccccc3n2-c2ccc(OC)cc2)nnc1-c1ccco1.

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

The InChIKey is HFSAWOLNEYHYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-3-14-28-23(21-9-6-15-31-21)26-27-24(28)32-16-22-25-19-7-4-5-8-20(19)29(22)17-10-12-18(30-2)13-11-17/h3-13,15H,1,14,16H2,2H3.

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

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 443.53 g/mol, XLogP of 5.36, 8 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]-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 35500322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).