ethyl 1-(12-iodododecyl)triazole-4-carboxylate

C17H30IN3O2 — CID 122187955

IUPACethyl 1-(12-iodododecyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCCCCI)nn1
InChIInChI=1S/C17H30IN3O2/c1-2-23-17(22)16-15-21(20-19-16)14-12-10-8-6-4-3-5-7-9-11-13-18/h15H,2-14H2,1H3
InChIKeyIJVIRKDCKVRTIN-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.79
Rot. Bonds14

About ethyl 1-(12-iodododecyl)triazole-4-carboxylate

ethyl 1-(12-iodododecyl)triazole-4-carboxylate (PubChem CID 122187955) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 1-(12-iodododecyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(12-iodododecyl)triazole-4-carboxylate
PubChem CID122187955
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Nameethyl 1-(12-iodododecyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCCCCI)nn1
InChIInChI=1S/C17H30IN3O2/c1-2-23-17(22)16-15-21(20-19-16)14-12-10-8-6-4-3-5-7-9-11-13-18/h15H,2-14H2,1H3
InChIKeyIJVIRKDCKVRTIN-UHFFFAOYSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.79
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(12-iodododecyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(12-iodododecyl)triazole-4-carboxylate (CID 122187955) is ethyl 1-(12-iodododecyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(12-iodododecyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(12-iodododecyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCCCCCCCCCCCI)nn1.
What is the InChIKey of ethyl 1-(12-iodododecyl)triazole-4-carboxylate?
The InChIKey is IJVIRKDCKVRTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN3O2/c1-2-23-17(22)16-15-21(20-19-16)14-12-10-8-6-4-3-5-7-9-11-13-18/h15H,2-14H2,1H3.
What are the key properties of ethyl 1-(12-iodododecyl)triazole-4-carboxylate?
ethyl 1-(12-iodododecyl)triazole-4-carboxylate has a molecular weight of 435.35 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(12-iodododecyl)triazole-4-carboxylate is sourced from PubChem (CID 122187955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).