1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

C13H23IN8 — CID 111700594

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NCCn1ccnc1.I
InChIInChI=1S/C13H22N8.HI/c1-3-12-19-18-11-21(12)9-6-17-13(14-2)16-5-8-20-7-4-15-10-20;/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,14,16,17);1H
InChIKeyDMLZOYPIKORAKZ-UHFFFAOYSA-N
MW418.29 g/mol
LogP0.52
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111700594) has the molecular formula C13H23IN8 and a molecular weight of 418.29 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
PubChem CID111700594
Molecular FormulaC13H23IN8
Molecular Weight418.29 g/mol
Exact Mass418.11
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NCCn1ccnc1.I
InChIInChI=1S/C13H22N8.HI/c1-3-12-19-18-11-21(12)9-6-17-13(14-2)16-5-8-20-7-4-15-10-20;/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,14,16,17);1H
InChIKeyDMLZOYPIKORAKZ-UHFFFAOYSA-N
XLogP0.52
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111700595
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111698872
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111699183
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111701108
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111699397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (CID 111700594) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N/C)NCCn1ccnc1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is DMLZOYPIKORAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8.HI/c1-3-12-19-18-11-21(12)9-6-17-13(14-2)16-5-8-20-7-4-15-10-20;/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H2,14,16,17);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 418.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111700594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).