1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

C15H20Cl3IN6O — CID 109464235

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C15H19Cl3N6O.HI/c1-3-24-9-22-23-13(24)8-21-15(19-2)20-4-5-25-14-11(17)6-10(16)7-12(14)18;/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20,21);1H
InChIKeyJKRYRQMHPFBDSS-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.62
Rot. Bonds7

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464235) has the molecular formula C15H20Cl3IN6O and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID109464235
Molecular FormulaC15H20Cl3IN6O
Molecular Weight533.63 g/mol
Exact Mass531.98
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C15H19Cl3N6O.HI/c1-3-24-9-22-23-13(24)8-21-15(19-2)20-4-5-25-14-11(17)6-10(16)7-12(14)18;/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20,21);1H
InChIKeyJKRYRQMHPFBDSS-UHFFFAOYSA-N
XLogP3.62
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464413
1-[3-(2,4-dichlorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111720367
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464322
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464179
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403436
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464235) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is JKRYRQMHPFBDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N6O.HI/c1-3-24-9-22-23-13(24)8-21-15(19-2)20-4-5-25-14-11(17)6-10(16)7-12(14)18;/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 533.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).