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

C16H24ClIN6 — CID 111196589

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H23ClN6.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-10-9-13-5-7-14(17)8-6-13;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyUZOWTMCTXLGKDF-UHFFFAOYSA-N
MW462.77 g/mol
LogP2.87
Rot. Bonds7

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111196589) has the molecular formula C16H24ClIN6 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111196589
Molecular FormulaC16H24ClIN6
Molecular Weight462.77 g/mol
Exact Mass462.08
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H23ClN6.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-10-9-13-5-7-14(17)8-6-13;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyUZOWTMCTXLGKDF-UHFFFAOYSA-N
XLogP2.87
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295513
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111372128
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864623
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
CID 71866593
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111020236
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934689
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111196589) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UZOWTMCTXLGKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-10-9-13-5-7-14(17)8-6-13;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.77 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).