2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C₂₃H₁₈FN₅O₂S — CID 3242421

About 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3242421) has the molecular formula C₂₃H₁₈FN₅O₂S and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3242421
• Molecular Formula: C₂₃H₁₈FN₅O₂S
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccco1
• InChI: InChI=1S/C23H18FN5O2S/c24-15-7-9-16(10-8-15)29-22(19-13-25-20-6-2-1-5-18(19)20)27-28-23(29)32-14-21(30)26-12-17-4-3-11-31-17/h1-11,13,25H,12,14H2,(H,26,30)
• InChIKey: XEAFRCHPUFJDQX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3242421) is 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccco1.

What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is XEAFRCHPUFJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c24-15-7-9-16(10-8-15)29-22(19-13-25-20-6-2-1-5-18(19)20)27-28-23(29)32-14-21(30)26-12-17-4-3-11-31-17/h1-11,13,25H,12,14H2,(H,26,30).

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

2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3242421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3242421 — identifiers, structure, computed properties (public domain)

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