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

C20H28FIN6 — CID 111638365

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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111638365) has the molecular formula C20H28FIN6 and a molecular weight of 498.39 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111638365
• Molecular Formula: C20H28FIN6
• Molecular Weight: 498.39 g/mol
• Exact Mass: 498.14
• IUPAC Name: 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCCC2)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C20H27FN6.HI/c1-22-19(23-13-18-26-25-17-8-3-2-4-11-27(17)18)24-14-20(9-10-20)15-6-5-7-16(21)12-15;/h5-7,12H,2-4,8-11,13-14H2,1H3,(H2,22,23,24);1H
• InChIKey: VEAMQMWSUBKHBC-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	3.16
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111638365) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)NCC1(c2cccc(F)c2)CC1.I.

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

The InChIKey is VEAMQMWSUBKHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6.HI/c1-22-19(23-13-18-26-25-17-8-3-2-4-11-27(17)18)24-14-20(9-10-20)15-6-5-7-16(21)12-15;/h5-7,12H,2-4,8-11,13-14H2,1H3,(H2,22,23,24);1H.

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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 498.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111638365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).