N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20N6O2S — CID 43008896

About N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43008896) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43008896
• Molecular Formula: C23H20N6O2S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)nnc1-c1ccco1
• InChI: InChI=1S/C23H20N6O2S/c1-2-29-22(19-8-5-13-31-19)27-28-23(29)32-14-20(30)24-16-11-9-15(10-12-16)21-25-17-6-3-4-7-18(17)26-21/h3-13H,2,14H2,1H3,(H,24,30)(H,25,26)
• InChIKey: YQKRRGRMIGXUSV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43008896) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)nnc1-c1ccco1.

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

The InChIKey is YQKRRGRMIGXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-2-29-22(19-8-5-13-31-19)27-28-23(29)32-14-20(30)24-16-11-9-15(10-12-16)21-25-17-6-3-4-7-18(17)26-21/h3-13H,2,14H2,1H3,(H,24,30)(H,25,26).

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

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43008896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).