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

C19H24FIN6S — CID 111753860

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111753860) has the molecular formula C19H24FIN6S and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111753860
• Molecular Formula: C19H24FIN6S
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.08
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(CN/C(=N/Cc2ccc(F)cc2)NCCc2cccs2)n1C.I
• InChI: InChI=1S/C19H23FN6S.HI/c1-14-24-25-18(26(14)2)13-23-19(21-10-9-17-4-3-11-27-17)22-12-15-5-7-16(20)8-6-15;/h3-8,11H,9-10,12-13H2,1-2H3,(H2,21,22,23);1H
• InChIKey: OIKBCNNCOXDSSP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.42
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]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111753860) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1nnc(CN/C(=N/Cc2ccc(F)cc2)NCCc2cccs2)n1C.I.

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

The InChIKey is OIKBCNNCOXDSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S.HI/c1-14-24-25-18(26(14)2)13-23-19(21-10-9-17-4-3-11-27-17)22-12-15-5-7-16(20)8-6-15;/h3-8,11H,9-10,12-13H2,1-2H3,(H2,21,22,23);1H.

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.42, 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]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111753860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).