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

C20H23F2IN6O — CID 111288488

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

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111288488) has the molecular formula C20H23F2IN6O and a molecular weight of 528.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111288488
• Molecular Formula: C20H23F2IN6O
• Molecular Weight: 528.35 g/mol
• Exact Mass: 528.09
• IUPAC Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nncn1-c1ccccc1)N(C)Cc1ccc(OC(F)F)cc1.I
• InChI: InChI=1S/C20H22F2N6O.HI/c1-23-20(27(2)13-15-8-10-17(11-9-15)29-19(21)22)24-12-18-26-25-14-28(18)16-6-4-3-5-7-16;/h3-11,14,19H,12-13H2,1-2H3,(H,23,24);1H
• InChIKey: KFZNTLXEEPCNRK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.35
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
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-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111288488) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)N(C)Cc1ccc(OC(F)F)cc1.I.

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

The InChIKey is KFZNTLXEEPCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O.HI/c1-23-20(27(2)13-15-8-10-17(11-9-15)29-19(21)22)24-12-18-26-25-14-28(18)16-6-4-3-5-7-16;/h3-11,14,19H,12-13H2,1-2H3,(H,23,24);1H.

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

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 528.35 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111288488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).