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

C20H29ClIN7 — CID 111264354

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

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264354) has the molecular formula C20H29ClIN7 and a molecular weight of 529.86 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111264354
• Molecular Formula: C20H29ClIN7
• Molecular Weight: 529.86 g/mol
• Exact Mass: 529.12
• IUPAC Name: 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCC2)N1CCN(c2cc(Cl)ccc2C)CC1.I
• InChI: InChI=1S/C20H28ClN7.HI/c1-15-6-7-16(21)13-17(15)26-9-11-27(12-10-26)20(22-2)23-14-19-25-24-18-5-3-4-8-28(18)19;/h6-7,13H,3-5,8-12,14H2,1-2H3,(H,22,23);1H
• InChIKey: OFQDEYCFCQKMKF-UHFFFAOYSA-N
• XLogP: 3.09
• 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	3.09
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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111264354) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCCC2)N1CCN(c2cc(Cl)ccc2C)CC1.I.

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

The InChIKey is OFQDEYCFCQKMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7.HI/c1-15-6-7-16(21)13-17(15)26-9-11-27(12-10-26)20(22-2)23-14-19-25-24-18-5-3-4-8-28(18)19;/h6-7,13H,3-5,8-12,14H2,1-2H3,(H,22,23);1H.

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

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.86 g/mol, XLogP of 3.09, 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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).