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

C20H29ClIN7 — CID 111186712

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

4-(3-chlorophenyl)-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 111186712) has the molecular formula C20H29ClIN7 and a molecular weight of 529.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 111186712
• Molecular Formula: C20H29ClIN7
• Molecular Weight: 529.86 g/mol
• Exact Mass: 529.12
• IUPAC Name: 4-(3-chlorophenyl)-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(c2cccc(Cl)c2)CC1.I
• InChI: InChI=1S/C20H28ClN7.HI/c1-22-20(23-15-19-25-24-18-8-3-2-4-9-28(18)19)27-12-10-26(11-13-27)17-7-5-6-16(21)14-17;/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,23);1H
• InChIKey: MWCGFWXTIMYMLN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.86
LogP ≤ 5	3.17
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-(3-chlorophenyl)-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-(3-chlorophenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111186712) is 4-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c2cccc(Cl)c2)CC1.I.

What is the InChIKey of 4-(3-chlorophenyl)-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 MWCGFWXTIMYMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7.HI/c1-22-20(23-15-19-25-24-18-8-3-2-4-9-28(18)19)27-12-10-26(11-13-27)17-7-5-6-16(21)14-17;/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,23);1H.

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

4-(3-chlorophenyl)-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 529.86 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-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 111186712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).