ethyl 1-(9-iodononyl)triazole-4-carboxylate

C14H24IN3O2 — CID 122187954

IUPACethyl 1-(9-iodononyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCI)nn1
InChIInChI=1S/C14H24IN3O2/c1-2-20-14(19)13-12-18(17-16-13)11-9-7-5-3-4-6-8-10-15/h12H,2-11H2,1H3
InChIKeyLNNOXKWFDSKXRE-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.62
Rot. Bonds11

About ethyl 1-(9-iodononyl)triazole-4-carboxylate

ethyl 1-(9-iodononyl)triazole-4-carboxylate (PubChem CID 122187954) has the molecular formula C14H24IN3O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is ethyl 1-(9-iodononyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(9-iodononyl)triazole-4-carboxylate
PubChem CID122187954
Molecular FormulaC14H24IN3O2
Molecular Weight393.27 g/mol
Exact Mass393.09
IUPAC Nameethyl 1-(9-iodononyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCI)nn1
InChIInChI=1S/C14H24IN3O2/c1-2-20-14(19)13-12-18(17-16-13)11-9-7-5-3-4-6-8-10-15/h12H,2-11H2,1H3
InChIKeyLNNOXKWFDSKXRE-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(9-iodononyl)triazole-4-carboxylate 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 ethyl 1-(9-iodononyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(9-iodononyl)triazole-4-carboxylate (CID 122187954) is ethyl 1-(9-iodononyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(9-iodononyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(9-iodononyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCCCCCCCCI)nn1.
What is the InChIKey of ethyl 1-(9-iodononyl)triazole-4-carboxylate?
The InChIKey is LNNOXKWFDSKXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN3O2/c1-2-20-14(19)13-12-18(17-16-13)11-9-7-5-3-4-6-8-10-15/h12H,2-11H2,1H3.
What are the key properties of ethyl 1-(9-iodononyl)triazole-4-carboxylate?
ethyl 1-(9-iodononyl)triazole-4-carboxylate has a molecular weight of 393.27 g/mol, XLogP of 3.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(9-iodononyl)triazole-4-carboxylate is sourced from PubChem (CID 122187954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).