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

C17H30F3IN6S — CID 109473000

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473000) has the molecular formula C17H30F3IN6S and a molecular weight of 534.43 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109473000
• Molecular Formula: C17H30F3IN6S
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F.I
• InChI: InChI=1S/C17H29F3N6S.HI/c1-3-21-15(23-12-10-17(18,19)20)22-11-6-9-14-24-25-16(27-2)26(14)13-7-4-5-8-13;/h13H,3-12H2,1-2H3,(H2,21,22,23);1H
• InChIKey: JSNBIZZQWAQAMY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	4.17
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 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473000) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F.I.

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

The InChIKey is JSNBIZZQWAQAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N6S.HI/c1-3-21-15(23-12-10-17(18,19)20)22-11-6-9-14-24-25-16(27-2)26(14)13-7-4-5-8-13;/h13H,3-12H2,1-2H3,(H2,21,22,23);1H.

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 534.43 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).