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

C16H23BrIN7 — CID 119150781

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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119150781) has the molecular formula C16H23BrIN7 and a molecular weight of 520.22 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 119150781
• Molecular Formula: C16H23BrIN7
• Molecular Weight: 520.22 g/mol
• Exact Mass: 519.02
• IUPAC Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCn1cncn1)NC1CCN(c2ccccc2Br)C1.I
• InChI: InChI=1S/C16H22BrN7.HI/c1-18-16(20-7-9-24-12-19-11-21-24)22-13-6-8-23(10-13)15-5-3-2-4-14(15)17;/h2-5,11-13H,6-10H2,1H3,(H2,18,20,22);1H
• InChIKey: BFMWQAQTNQEWDR-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
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-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (CID 119150781) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCn1cncn1)NC1CCN(c2ccccc2Br)C1.I.

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

The InChIKey is BFMWQAQTNQEWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN7.HI/c1-18-16(20-7-9-24-12-19-11-21-24)22-13-6-8-23(10-13)15-5-3-2-4-14(15)17;/h2-5,11-13H,6-10H2,1H3,(H2,18,20,22);1H.

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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 520.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).