1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H27IN6S — CID 111704419

About 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111704419) has the molecular formula C20H27IN6S and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111704419
• Molecular Formula: C20H27IN6S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.11
• IUPAC Name: 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)c1ccsc1.I
• InChI: InChI=1S/C20H26N6S.HI/c1-3-22-20(23-10-16(2)19-7-8-27-13-19)24-11-17-5-4-6-18(9-17)12-26-15-21-14-25-26;/h4-9,13-16H,3,10-12H2,1-2H3,(H2,22,23,24);1H
• InChIKey: VGQJMFUEZHFGRB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.86
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-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111704419) is 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)c1ccsc1.I.

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

The InChIKey is VGQJMFUEZHFGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S.HI/c1-3-22-20(23-10-16(2)19-7-8-27-13-19)24-11-17-5-4-6-18(9-17)12-26-15-21-14-25-26;/h4-9,13-16H,3,10-12H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111704419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).