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

C20H24ClIN6 — CID 111305690

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

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111305690) has the molecular formula C20H24ClIN6 and a molecular weight of 510.81 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111305690
• Molecular Formula: C20H24ClIN6
• Molecular Weight: 510.81 g/mol
• Exact Mass: 510.08
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)N(C)Cc1cccc(Cl)c1.I
• InChI: InChI=1S/C20H23ClN6.HI/c1-3-22-20(26(2)14-16-8-7-9-17(21)12-16)23-13-19-25-24-15-27(19)18-10-5-4-6-11-18;/h4-12,15H,3,13-14H2,1-2H3,(H,22,23);1H
• InChIKey: MZSKKPKYVLJTGB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111305690) is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)N(C)Cc1cccc(Cl)c1.I.

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

The InChIKey is MZSKKPKYVLJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6.HI/c1-3-22-20(26(2)14-16-8-7-9-17(21)12-16)23-13-19-25-24-15-27(19)18-10-5-4-6-11-18;/h4-12,15H,3,13-14H2,1-2H3,(H,22,23);1H.

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

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111305690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).