5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

C14H19N3O — CID 50961294

IUPAC5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCCOCCc1nc(CCc2ccccc2)n[nH]1
InChIInChI=1S/C14H19N3O/c1-2-18-11-10-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16,17)
InChIKeyMXSAHBYOMDLCRU-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.17
Rot. Bonds7

About 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50961294) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID50961294
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCCOCCc1nc(CCc2ccccc2)n[nH]1
InChIInChI=1S/C14H19N3O/c1-2-18-11-10-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16,17)
InChIKeyMXSAHBYOMDLCRU-UHFFFAOYSA-N
XLogP2.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole (CID 50961294) is 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole is CCOCCc1nc(CCc2ccccc2)n[nH]1.
What is the InChIKey of 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is MXSAHBYOMDLCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-18-11-10-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16,17).
What are the key properties of 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole?
5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 245.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50961294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).