1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C22H29IN6O2 — CID 111686211

About 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686211) has the molecular formula C22H29IN6O2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111686211
• Molecular Formula: C22H29IN6O2
• Molecular Weight: 536.42 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)Oc1ccccc1C.I
• InChI: InChI=1S/C22H28N6O2.HI/c1-15-7-5-6-8-19(15)30-16(2)13-24-22(23-3)25-14-20-26-21(28-27-20)17-9-11-18(29-4)12-10-17;/h5-12,16H,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H
• InChIKey: UMYCGYIBOLHDLY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686211) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)Oc1ccccc1C.I.

What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is UMYCGYIBOLHDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.HI/c1-15-7-5-6-8-19(15)30-16(2)13-24-22(23-3)25-14-20-26-21(28-27-20)17-9-11-18(29-4)12-10-17;/h5-12,16H,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H.

What are the key properties of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 536.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).