5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole

C17H21N5O — CID 50968508

IUPAC5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole
SMILESCCOCCn1cnc(-c2ccccc2)c1-c1ncnn1CC
InChIInChI=1S/C17H21N5O/c1-3-22-17(18-12-20-22)16-15(14-8-6-5-7-9-14)19-13-21(16)10-11-23-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3
InChIKeyJANDBQBUHZXEDP-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.87
Rot. Bonds7

About 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole

5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole (PubChem CID 50968508) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole
PubChem CID50968508
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole
SMILESCCOCCn1cnc(-c2ccccc2)c1-c1ncnn1CC
InChIInChI=1S/C17H21N5O/c1-3-22-17(18-12-20-22)16-15(14-8-6-5-7-9-14)19-13-21(16)10-11-23-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3
InChIKeyJANDBQBUHZXEDP-UHFFFAOYSA-N
XLogP2.87
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole (CID 50968508) is 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole is CCOCCn1cnc(-c2ccccc2)c1-c1ncnn1CC.
What is the InChIKey of 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole?
The InChIKey is JANDBQBUHZXEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-22-17(18-12-20-22)16-15(14-8-6-5-7-9-14)19-13-21(16)10-11-23-4-2/h5-9,12-13H,3-4,10-11H2,1-2H3.
What are the key properties of 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole?
5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole has a molecular weight of 311.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 50968508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).