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

C16H28F3IN6S — CID 109474908

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474908) has the molecular formula C16H28F3IN6S and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109474908
• Molecular Formula: C16H28F3IN6S
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.11
• IUPAC Name: 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F.I
• InChI: InChI=1S/C16H27F3N6S.HI/c1-20-14(22-11-9-16(17,18)19)21-10-5-8-13-23-24-15(26-2)25(13)12-6-3-4-7-12;/h12H,3-11H2,1-2H3,(H2,20,21,22);1H
• InChIKey: DAPMWPLUUFXWBH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474908) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

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

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

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

The InChIKey is DAPMWPLUUFXWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6S.HI/c1-20-14(22-11-9-16(17,18)19)21-10-5-8-13-23-24-15(26-2)25(13)12-6-3-4-7-12;/h12H,3-11H2,1-2H3,(H2,20,21,22);1H.

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).