2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide

C21H18N4O3S — CID 112805247

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 112805247) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
• PubChem CID: 112805247
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccccc1O
• InChI: InChI=1S/C21H18N4O3S/c26-17-10-5-4-9-16(17)22-19(27)14-29-21-24-23-20(18-11-6-12-28-18)25(21)13-15-7-2-1-3-8-15/h1-12,26H,13-14H2,(H,22,27)
• InChIKey: SSPKEMYNUOKXJX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 93.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 112805247) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccccc1O.

What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?

The InChIKey is SSPKEMYNUOKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-17-10-5-4-9-16(17)22-19(27)14-29-21-24-23-20(18-11-6-12-28-18)25(21)13-15-7-2-1-3-8-15/h1-12,26H,13-14H2,(H,22,27).

What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide?

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 406.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 112805247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).