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

C18H25Cl2IN6 — CID 111197575

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

1-[(2,4-dichlorophenyl)methyl]-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 111197575) has the molecular formula C18H25Cl2IN6 and a molecular weight of 523.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-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: 111197575
• Molecular Formula: C18H25Cl2IN6
• Molecular Weight: 523.25 g/mol
• Exact Mass: 522.06
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-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(/NCCc1nnc2n1CCCCC2)NCc1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C18H24Cl2N6.HI/c1-21-18(23-12-13-6-7-14(19)11-15(13)20)22-9-8-17-25-24-16-5-3-2-4-10-26(16)17;/h6-7,11H,2-5,8-10,12H2,1H3,(H2,21,22,23);1H
• InChIKey: SXAYCBDPQQMFIY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.25
LogP ≤ 5	3.84
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-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 111197575) is 1-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-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(/NCCc1nnc2n1CCCCC2)NCc1ccc(Cl)cc1Cl.I.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-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 SXAYCBDPQQMFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N6.HI/c1-21-18(23-12-13-6-7-14(19)11-15(13)20)22-9-8-17-25-24-16-5-3-2-4-10-26(16)17;/h6-7,11H,2-5,8-10,12H2,1H3,(H2,21,22,23);1H.

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

1-[(2,4-dichlorophenyl)methyl]-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 523.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-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 111197575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).