1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H24BrIN6 — CID 111649811

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111649811) has the molecular formula C21H24BrIN6 and a molecular weight of 567.27 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111649811
• Molecular Formula: C21H24BrIN6
• Molecular Weight: 567.27 g/mol
• Exact Mass: 566.03
• IUPAC Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nncn1-c1ccccc1)NCC1(c2ccccc2Br)CC1.I
• InChI: InChI=1S/C21H23BrN6.HI/c1-23-20(25-14-21(11-12-21)17-9-5-6-10-18(17)22)24-13-19-27-26-15-28(19)16-7-3-2-4-8-16;/h2-10,15H,11-14H2,1H3,(H2,23,24,25);1H
• InChIKey: AYOLMPKOEMAWST-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.27
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
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-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111649811) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)NCC1(c2ccccc2Br)CC1.I.

What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is AYOLMPKOEMAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6.HI/c1-23-20(25-14-21(11-12-21)17-9-5-6-10-18(17)22)24-13-19-27-26-15-28(19)16-7-3-2-4-8-16;/h2-10,15H,11-14H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 567.27 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111649811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).