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

C20H41IN6OS — CID 111402012

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111402012) has the molecular formula C20H41IN6OS and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111402012
• Molecular Formula: C20H41IN6OS
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCCOCC(C)C.I
• InChI: InChI=1S/C20H40N6OS.HI/c1-7-21-19(23-12-9-13-27-15-17(4)5)22-11-8-10-18-24-25-20(28-6)26(18)14-16(2)3;/h16-17H,7-15H2,1-6H3,(H2,21,22,23);1H
• InChIKey: JITBGTAQZMZOFR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	3.82
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-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111402012) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCCOCC(C)C.I.

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

The InChIKey is JITBGTAQZMZOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6OS.HI/c1-7-21-19(23-12-9-13-27-15-17(4)5)22-11-8-10-18-24-25-20(28-6)26(18)14-16(2)3;/h16-17H,7-15H2,1-6H3,(H2,21,22,23);1H.

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 540.56 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).