3-ethoxy-5-iodo-1H-1,2,4-triazole

C4H6IN3O — CID 155409207

IUPAC3-ethoxy-5-iodo-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(I)n1
InChIInChI=1S/C4H6IN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
InChIKeyIOUBZDHZMZMMJR-UHFFFAOYSA-N
MW239.02 g/mol
LogP0.81
Rot. Bonds2

About 3-ethoxy-5-iodo-1H-1,2,4-triazole

3-ethoxy-5-iodo-1H-1,2,4-triazole (PubChem CID 155409207) has the molecular formula C4H6IN3O and a molecular weight of 239.02 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethoxy-5-iodo-1H-1,2,4-triazole
PubChem CID155409207
Molecular FormulaC4H6IN3O
Molecular Weight239.02 g/mol
Exact Mass238.96
IUPAC Name3-ethoxy-5-iodo-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(I)n1
InChIInChI=1S/C4H6IN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
InChIKeyIOUBZDHZMZMMJR-UHFFFAOYSA-N
XLogP0.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-1H-1,2,4-triazole?
The IUPAC name of 3-ethoxy-5-iodo-1H-1,2,4-triazole (CID 155409207) is 3-ethoxy-5-iodo-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethoxy-5-iodo-1H-1,2,4-triazole?
The canonical SMILES for 3-ethoxy-5-iodo-1H-1,2,4-triazole is CCOc1n[nH]c(I)n1.
What is the InChIKey of 3-ethoxy-5-iodo-1H-1,2,4-triazole?
The InChIKey is IOUBZDHZMZMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6IN3O/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8).
What are the key properties of 3-ethoxy-5-iodo-1H-1,2,4-triazole?
3-ethoxy-5-iodo-1H-1,2,4-triazole has a molecular weight of 239.02 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-iodo-1H-1,2,4-triazole is sourced from PubChem (CID 155409207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).