4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide

C5H10IN3 — CID 71725552

IUPAC4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide
SMILESCC[n+]1cnn(C)c1.[I-]
InChIInChI=1S/C5H10N3.HI/c1-3-8-4-6-7(2)5-8;/h4-5H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDKMVWMYJBAQEIU-UHFFFAOYSA-M
MW239.06 g/mol
LogP-3.27
Rot. Bonds1

About 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide

4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide (PubChem CID 71725552) has the molecular formula C5H10IN3 and a molecular weight of 239.06 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide
PubChem CID71725552
Molecular FormulaC5H10IN3
Molecular Weight239.06 g/mol
Exact Mass238.99
IUPAC Name4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide
SMILESCC[n+]1cnn(C)c1.[I-]
InChIInChI=1S/C5H10N3.HI/c1-3-8-4-6-7(2)5-8;/h4-5H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDKMVWMYJBAQEIU-UHFFFAOYSA-M
XLogP-3.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide?
The IUPAC name of 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide (CID 71725552) is 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide is CC[n+]1cnn(C)c1.[I-].
What is the InChIKey of 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide?
The InChIKey is DKMVWMYJBAQEIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N3.HI/c1-3-8-4-6-7(2)5-8;/h4-5H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide?
4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide has a molecular weight of 239.06 g/mol, XLogP of -3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 71725552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).