1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

C18H22ClIN6O — CID 111838928

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 111838928) has the molecular formula C18H22ClIN6O and a molecular weight of 500.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111838928
• Molecular Formula: C18H22ClIN6O
• Molecular Weight: 500.77 g/mol
• Exact Mass: 500.06
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCc1cccc(Cl)c1.I
• InChI: InChI=1S/C18H21ClN6O.HI/c1-2-20-18(21-9-8-13-5-3-6-14(19)11-13)22-12-16-23-17(25-24-16)15-7-4-10-26-15;/h3-7,10-11H,2,8-9,12H2,1H3,(H2,20,21,22)(H,23,24,25);1H
• InChIKey: RLWNJIAPPQLNBR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	3.63
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-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (CID 111838928) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCc1cccc(Cl)c1.I.

What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

The InChIKey is RLWNJIAPPQLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O.HI/c1-2-20-18(21-9-8-13-5-3-6-14(19)11-13)22-12-16-23-17(25-24-16)15-7-4-10-26-15;/h3-7,10-11H,2,8-9,12H2,1H3,(H2,20,21,22)(H,23,24,25);1H.

What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 500.77 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111838928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).