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

C22H27IN6O — CID 111856685

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

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856685) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
• PubChem CID: 111856685
• Molecular Formula: C22H27IN6O
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1(c2ccccc2)CC1.I
• InChI: InChI=1S/C22H26N6O.HI/c1-23-21(25-15-22(12-13-22)17-6-4-3-5-7-17)24-14-19-26-20(28-27-19)16-8-10-18(29-2)11-9-16;/h3-11H,12-15H2,1-2H3,(H2,23,24,25)(H,26,27,28);1H
• InChIKey: GPELJGXTXWZBOA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856685) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1(c2ccccc2)CC1.I.

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

The InChIKey is GPELJGXTXWZBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-21(25-15-22(12-13-22)17-6-4-3-5-7-17)24-14-19-26-20(28-27-19)16-8-10-18(29-2)11-9-16;/h3-11H,12-15H2,1-2H3,(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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).