1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide

C9H19IN6 — CID 122125578

IUPAC1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESCCn1nc(C)c(CN/C(=N/C)NC)n1.I
InChIInChI=1S/C9H18N6.HI/c1-5-15-13-7(2)8(14-15)6-12-9(10-3)11-4;/h5-6H2,1-4H3,(H2,10,11,12);1H
InChIKeyPQSNGBYJBRGYJW-UHFFFAOYSA-N
MW338.20 g/mol
LogP0.52
Rot. Bonds3

About 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide

1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 122125578) has the molecular formula C9H19IN6 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID122125578
Molecular FormulaC9H19IN6
Molecular Weight338.20 g/mol
Exact Mass338.07
IUPAC Name1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESCCn1nc(C)c(CN/C(=N/C)NC)n1.I
InChIInChI=1S/C9H18N6.HI/c1-5-15-13-7(2)8(14-15)6-12-9(10-3)11-4;/h5-6H2,1-4H3,(H2,10,11,12);1H
InChIKeyPQSNGBYJBRGYJW-UHFFFAOYSA-N
XLogP0.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 50.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide (CID 122125578) is 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide is CCn1nc(C)c(CN/C(=N/C)NC)n1.I.
What is the InChIKey of 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is PQSNGBYJBRGYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6.HI/c1-5-15-13-7(2)8(14-15)6-12-9(10-3)11-4;/h5-6H2,1-4H3,(H2,10,11,12);1H.
What are the key properties of 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide?
1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 338.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methyltriazol-4-yl)methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 122125578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).