1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H24ClIN6S — CID 111371744

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111371744) has the molecular formula C20H24ClIN6S and a molecular weight of 542.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111371744
• Molecular Formula: C20H24ClIN6S
• Molecular Weight: 542.88 g/mol
• Exact Mass: 542.05
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCSc1ccc(Cl)cc1)NCc1cccc(Cn2cncn2)c1.I
• InChI: InChI=1S/C20H23ClN6S.HI/c1-22-20(24-9-10-28-19-7-5-18(21)6-8-19)25-12-16-3-2-4-17(11-16)13-27-15-23-14-26-27;/h2-8,11,14-15H,9-10,12-13H2,1H3,(H2,22,24,25);1H
• InChIKey: ZTRIZTSDGOIFQQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.88
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111371744) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCSc1ccc(Cl)cc1)NCc1cccc(Cn2cncn2)c1.I.

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

The InChIKey is ZTRIZTSDGOIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6S.HI/c1-22-20(24-9-10-28-19-7-5-18(21)6-8-19)25-12-16-3-2-4-17(11-16)13-27-15-23-14-26-27;/h2-8,11,14-15H,9-10,12-13H2,1H3,(H2,22,24,25);1H.

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

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.88 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111371744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).