1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C20H38IN7S — CID 111261366

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111261366) has the molecular formula C20H38IN7S and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111261366
• Molecular Formula: C20H38IN7S
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\C)NCCCc1nnc(SC)n1C1CCCC1.I
• InChI: InChI=1S/C20H37N7S.HI/c1-4-26-14-8-11-17(26)15-23-19(21-2)22-13-7-12-18-24-25-20(28-3)27(18)16-9-5-6-10-16;/h16-17H,4-15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: YQHMEGAOSLMTLI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.32
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-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111261366) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCCc1nnc(SC)n1C1CCCC1.I.

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

The InChIKey is YQHMEGAOSLMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7S.HI/c1-4-26-14-8-11-17(26)15-23-19(21-2)22-13-7-12-18-24-25-20(28-3)27(18)16-9-5-6-10-16;/h16-17H,4-15H2,1-3H3,(H2,21,22,23);1H.

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 535.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111261366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).