4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide

C22H36IN7OS — CID 111184407

About 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide

4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111184407) has the molecular formula C22H36IN7OS and a molecular weight of 573.55 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111184407
• Molecular Formula: C22H36IN7OS
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCc1nnc(SC)n1CC(C)C)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C22H35N7OS.HI/c1-17(2)16-29-20(25-26-22(29)31-4)10-7-11-24-21(23-3)28-14-12-27(13-15-28)18-8-5-6-9-19(18)30;/h5-6,8-9,17,30H,7,10-16H2,1-4H3,(H,23,24);1H
• InChIKey: ZAVLBRAHMYWWNH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 81.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide (CID 111184407) is 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZAVLBRAHMYWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7OS.HI/c1-17(2)16-29-20(25-26-22(29)31-4)10-7-11-24-21(23-3)28-14-12-27(13-15-28)18-8-5-6-9-19(18)30;/h5-6,8-9,17,30H,7,10-16H2,1-4H3,(H,23,24);1H.

What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide?

4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).