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

C22H34IN7OS — CID 111912661

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

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111912661) has the molecular formula C22H34IN7OS and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111912661
• Molecular Formula: C22H34IN7OS
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C22H33N7OS.HI/c1-16(2)14-29-19(26-27-22(29)31-4)11-8-12-24-21(23-3)25-17-13-20(30)28(15-17)18-9-6-5-7-10-18;/h5-7,9-10,16-17H,8,11-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: WJIJWFKIMPYKCN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	3.18
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 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111912661) is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC1CC(=O)N(c2ccccc2)C1.I.

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

The InChIKey is WJIJWFKIMPYKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7OS.HI/c1-16(2)14-29-19(26-27-22(29)31-4)11-8-12-24-21(23-3)25-17-13-20(30)28(15-17)18-9-6-5-7-10-18;/h5-7,9-10,16-17H,8,11-15H2,1-4H3,(H2,23,24,25);1H.

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

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111912661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).