1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

C19H28FIN6 — CID 111395376

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111395376) has the molecular formula C19H28FIN6 and a molecular weight of 486.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111395376
• Molecular Formula: C19H28FIN6
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.14
• IUPAC Name: 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(F)c1)NCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C19H27FN6.HI/c1-21-19(22-11-9-15-6-5-7-16(20)14-15)23-12-10-18-25-24-17-8-3-2-4-13-26(17)18;/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,23);1H
• InChIKey: NYNNGAYXLVXGIH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 111395376) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCCc1nnc2n1CCCCC2.I.

What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is NYNNGAYXLVXGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6.HI/c1-21-19(22-11-9-15-6-5-7-16(20)14-15)23-12-10-18-25-24-17-8-3-2-4-13-26(17)18;/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 486.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111395376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).