1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C16H23BrFIN6 — CID 111604313

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111604313) has the molecular formula C16H23BrFIN6 and a molecular weight of 525.21 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111604313
• Molecular Formula: C16H23BrFIN6
• Molecular Weight: 525.21 g/mol
• Exact Mass: 524.02
• IUPAC Name: 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCn1cnnc1CN/C(=N\C)NCCCc1ccc(Br)cc1F.I
• InChI: InChI=1S/C16H22BrFN6.HI/c1-3-24-11-22-23-15(24)10-21-16(19-2)20-8-4-5-12-6-7-13(17)9-14(12)18;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,19,20,21);1H
• InChIKey: VLMWJEQOPAPBMH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.21
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111604313) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCCCc1ccc(Br)cc1F.I.

What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is VLMWJEQOPAPBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN6.HI/c1-3-24-11-22-23-15(24)10-21-16(19-2)20-8-4-5-12-6-7-13(17)9-14(12)18;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,19,20,21);1H.

What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 525.21 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111604313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).