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

C9H19IN6 — CID 111705638

IUPAC3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N/Cc1ncnn1C)N(C)C.I
InChIInChI=1S/C9H18N6.HI/c1-5-10-9(14(2)3)11-6-8-12-7-13-15(8)4;/h7H,5-6H2,1-4H3,(H,10,11);1H
InChIKeyLIIHZOCVXRDFSM-UHFFFAOYSA-N
MW338.20 g/mol
LogP0.46
Rot. Bonds3

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

3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705638) has the molecular formula C9H19IN6 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705638
Molecular FormulaC9H19IN6
Molecular Weight338.20 g/mol
Exact Mass338.07
IUPAC Name3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N/Cc1ncnn1C)N(C)C.I
InChIInChI=1S/C9H18N6.HI/c1-5-10-9(14(2)3)11-6-8-12-7-13-15(8)4;/h7H,5-6H2,1-4H3,(H,10,11);1H
InChIKeyLIIHZOCVXRDFSM-UHFFFAOYSA-N
XLogP0.46
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
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-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705788
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707856
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707050
3-ethyl-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111978764
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111773352
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705274
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705638) is 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N/Cc1ncnn1C)N(C)C.I.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is LIIHZOCVXRDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6.HI/c1-5-10-9(14(2)3)11-6-8-12-7-13-15(8)4;/h7H,5-6H2,1-4H3,(H,10,11);1H.
What are the key properties of 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 338.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).