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

C21H31ClFIN6 — CID 111569388

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111569388) has the molecular formula C21H31ClFIN6 and a molecular weight of 548.88 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111569388
• Molecular Formula: C21H31ClFIN6
• Molecular Weight: 548.88 g/mol
• Exact Mass: 548.13
• IUPAC Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(C)c1ccc(F)cc1Cl.I
• InChI: InChI=1S/C21H30ClFN6.HI/c1-4-24-20(25-13-19-28-27-18-8-6-5-7-11-29(18)19)26-14-21(2,3)16-10-9-15(23)12-17(16)22;/h9-10,12H,4-8,11,13-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JJKVFRZAJUXSDJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.88
LogP ≤ 5	4.45
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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111569388) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(C)c1ccc(F)cc1Cl.I.

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

The InChIKey is JJKVFRZAJUXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN6.HI/c1-4-24-20(25-13-19-28-27-18-8-6-5-7-11-29(18)19)26-14-21(2,3)16-10-9-15(23)12-17(16)22;/h9-10,12H,4-8,11,13-14H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 548.88 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111569388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).