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

C21H26FIN6O — CID 111770108

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111770108) has the molecular formula C21H26FIN6O and a molecular weight of 524.38 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111770108
• Molecular Formula: C21H26FIN6O
• Molecular Weight: 524.38 g/mol
• Exact Mass: 524.12
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCc2ccccc2F)NCc2nnc(C)n2C)cc1.I
• InChI: InChI=1S/C21H25FN6O.HI/c1-15-26-27-20(28(15)2)14-25-21(24-13-17-6-4-5-7-19(17)22)23-12-16-8-10-18(29-3)11-9-16;/h4-11H,12-14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: QGBTXQRMDAQGCE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	3.32
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111770108) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\NCc2ccccc2F)NCc2nnc(C)n2C)cc1.I.

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

The InChIKey is QGBTXQRMDAQGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O.HI/c1-15-26-27-20(28(15)2)14-25-21(24-13-17-6-4-5-7-19(17)22)23-12-16-8-10-18(29-3)11-9-16;/h4-11H,12-14H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 524.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).