1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C21H34FIN6OS — CID 111681887

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111681887) has the molecular formula C21H34FIN6OS and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111681887
• Molecular Formula: C21H34FIN6OS
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCC(C)Oc1cccc(F)c1.I
• InChI: InChI=1S/C21H33FN6OS.HI/c1-15(2)14-28-19(26-27-21(28)30-5)10-7-11-24-20(23-4)25-13-16(3)29-18-9-6-8-17(22)12-18;/h6,8-9,12,15-16H,7,10-11,13-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: MHWJJSCNMBIGHO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111681887) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCC(C)Oc1cccc(F)c1.I.

What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The InChIKey is MHWJJSCNMBIGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6OS.HI/c1-15(2)14-28-19(26-27-21(28)30-5)10-7-11-24-20(23-4)25-13-16(3)29-18-9-6-8-17(22)12-18;/h6,8-9,12,15-16H,7,10-11,13-14H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111681887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).