7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide

C20H25ClN4O2S — CID 134013580

About 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide

7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide (PubChem CID 134013580) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide
• PubChem CID: 134013580
• Molecular Formula: C20H25ClN4O2S
• Molecular Weight: 420.97 g/mol
• Exact Mass: 420.14
• IUPAC Name: 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)c2oc3c(Cl)cccc3c2C)n1CC(C)C
• InChI: InChI=1S/C20H25ClN4O2S/c1-12(2)11-25-16(23-24-20(25)28-4)9-6-10-22-19(26)17-13(3)14-7-5-8-15(21)18(14)27-17/h5,7-8,12H,6,9-11H2,1-4H3,(H,22,26)
• InChIKey: JZGXCWRFQVRRBW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.97
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide (CID 134013580) is 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide is CSc1nnc(CCCNC(=O)c2oc3c(Cl)cccc3c2C)n1CC(C)C.

What is the InChIKey of 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide?

The InChIKey is JZGXCWRFQVRRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-12(2)11-25-16(23-24-20(25)28-4)9-6-10-22-19(26)17-13(3)14-7-5-8-15(21)18(14)27-17/h5,7-8,12H,6,9-11H2,1-4H3,(H,22,26).

What are the key properties of 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide?

7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 134013580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).