4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C21H31ClIN7 — CID 111264222

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264222) has the molecular formula C21H31ClIN7 and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111264222
• Molecular Formula: C21H31ClIN7
• Molecular Weight: 543.89 g/mol
• Exact Mass: 543.14
• IUPAC Name: 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCCC2)N1CCN(c2cc(Cl)ccc2C)CC1.I
• InChI: InChI=1S/C21H30ClN7.HI/c1-16-7-8-17(22)14-18(16)27-10-12-28(13-11-27)21(23-2)24-15-20-26-25-19-6-4-3-5-9-29(19)20;/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,23,24);1H
• InChIKey: LIZJGPRPFADVLH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.89
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111264222) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)N1CCN(c2cc(Cl)ccc2C)CC1.I.

What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LIZJGPRPFADVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7.HI/c1-16-7-8-17(22)14-18(16)27-10-12-28(13-11-27)21(23-2)24-15-20-26-25-19-6-4-3-5-9-29(19)20;/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,23,24);1H.

What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.89 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).