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

C21H24F3IN6O — CID 111856801

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

2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856801) has the molecular formula C21H24F3IN6O and a molecular weight of 560.36 g/mol. Its IUPAC name is 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111856801
• Molecular Formula: C21H24F3IN6O
• Molecular Weight: 560.36 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(-n2cncn2)cc1.I
• InChI: InChI=1S/C21H23F3N6O.HI/c1-25-20(28-11-17-6-8-19(9-7-17)30-15-26-14-29-30)27-10-16-2-4-18(5-3-16)12-31-13-21(22,23)24;/h2-9,14-15H,10-13H2,1H3,(H2,25,27,28);1H
• InChIKey: XYDDTJIREGCJRR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.36
LogP ≤ 5	3.83
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 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856801) is 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(-n2cncn2)cc1.I.

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

The InChIKey is XYDDTJIREGCJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.HI/c1-25-20(28-11-17-6-8-19(9-7-17)30-15-26-14-29-30)27-10-16-2-4-18(5-3-16)12-31-13-21(22,23)24;/h2-9,14-15H,10-13H2,1H3,(H2,25,27,28);1H.

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

2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).