1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C19H21F2IN6O — CID 111902372

About 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111902372) has the molecular formula C19H21F2IN6O and a molecular weight of 514.32 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111902372
• Molecular Formula: C19H21F2IN6O
• Molecular Weight: 514.32 g/mol
• Exact Mass: 514.08
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1cc(F)ccc1F.I
• InChI: InChI=1S/C19H20F2N6O.HI/c1-22-19(23-10-13-9-14(20)5-8-16(13)21)24-11-17-25-18(27-26-17)12-3-6-15(28-2)7-4-12;/h3-9H,10-11H2,1-2H3,(H2,22,23,24)(H,25,26,27);1H
• InChIKey: RMMGHYWEDPKZHR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.32
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
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-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111902372) is 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1cc(F)ccc1F.I.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is RMMGHYWEDPKZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O.HI/c1-22-19(23-10-13-9-14(20)5-8-16(13)21)24-11-17-25-18(27-26-17)12-3-6-15(28-2)7-4-12;/h3-9H,10-11H2,1-2H3,(H2,22,23,24)(H,25,26,27);1H.

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

1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111902372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).