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

C14H18Cl3IN6O — CID 109464413

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1ncnn1C.I
InChIInChI=1S/C14H17Cl3N6O.HI/c1-18-14(20-7-12-21-8-22-23(12)2)19-3-4-24-13-10(16)5-9(15)6-11(13)17;/h5-6,8H,3-4,7H2,1-2H3,(H2,18,19,20);1H
InChIKeyIFHJQXZSVODGHY-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.14
Rot. Bonds6

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

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464413) has the molecular formula C14H18Cl3IN6O and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID109464413
Molecular FormulaC14H18Cl3IN6O
Molecular Weight519.60 g/mol
Exact Mass517.97
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1ncnn1C.I
InChIInChI=1S/C14H17Cl3N6O.HI/c1-18-14(20-7-12-21-8-22-23(12)2)19-3-4-24-13-10(16)5-9(15)6-11(13)17;/h5-6,8H,3-4,7H2,1-2H3,(H2,18,19,20);1H
InChIKeyIFHJQXZSVODGHY-UHFFFAOYSA-N
XLogP3.14
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.14
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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464235
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111705093
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
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-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
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
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464333
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464413) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is IFHJQXZSVODGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N6O.HI/c1-18-14(20-7-12-21-8-22-23(12)2)19-3-4-24-13-10(16)5-9(15)6-11(13)17;/h5-6,8H,3-4,7H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 519.60 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).