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

C20H33IN6S — CID 110951787

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

1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 110951787) has the molecular formula C20H33IN6S and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 110951787
• Molecular Formula: C20H33IN6S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-benzyl-1,2-dimethyl-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)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C20H32N6S.HI/c1-16(2)14-26-18(23-24-20(26)27-5)12-9-13-22-19(21-3)25(4)15-17-10-7-6-8-11-17;/h6-8,10-11,16H,9,12-15H2,1-5H3,(H,21,22);1H
• InChIKey: MEPBTQZTHIBZGY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 110951787) is 1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-benzyl-1,2-dimethyl-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)N(C)Cc1ccccc1.I.

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

The InChIKey is MEPBTQZTHIBZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S.HI/c1-16(2)14-26-18(23-24-20(26)27-5)12-9-13-22-19(21-3)25(4)15-17-10-7-6-8-11-17;/h6-8,10-11,16H,9,12-15H2,1-5H3,(H,21,22);1H.

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

1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 516.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110951787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).