1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole

C19H21N3O3 — CID 2199936

IUPAC1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H21N3O3/c1-2-4-17(5-3-1)14-25-19-8-6-18(7-9-19)24-13-12-23-11-10-22-16-20-15-21-22/h1-9,15-16H,10-14H2
InChIKeyRVALGLAFGAAIPF-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.95
Rot. Bonds10

About 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole

1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole (PubChem CID 2199936) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole
PubChem CID2199936
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H21N3O3/c1-2-4-17(5-3-1)14-25-19-8-6-18(7-9-19)24-13-12-23-11-10-22-16-20-15-21-22/h1-9,15-16H,10-14H2
InChIKeyRVALGLAFGAAIPF-UHFFFAOYSA-N
XLogP2.95
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.95
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 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole (CID 2199936) is 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole is c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The InChIKey is RVALGLAFGAAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-4-17(5-3-1)14-25-19-8-6-18(7-9-19)24-13-12-23-11-10-22-16-20-15-21-22/h1-9,15-16H,10-14H2.
What are the key properties of 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole?
1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole has a molecular weight of 339.39 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]-1,2,4-triazole is sourced from PubChem (CID 2199936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).