1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole

C16H15N3O2 — CID 976109

IUPAC1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(Oc2cccc(OCCn3cncn3)c2)cc1
InChIInChI=1S/C16H15N3O2/c1-2-5-14(6-3-1)21-16-8-4-7-15(11-16)20-10-9-19-13-17-12-18-19/h1-8,11-13H,9-10H2
InChIKeyLSSBBZHFZAWAQL-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole

1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole (PubChem CID 976109) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole
PubChem CID976109
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(Oc2cccc(OCCn3cncn3)c2)cc1
InChIInChI=1S/C16H15N3O2/c1-2-5-14(6-3-1)21-16-8-4-7-15(11-16)20-10-9-19-13-17-12-18-19/h1-8,11-13H,9-10H2
InChIKeyLSSBBZHFZAWAQL-UHFFFAOYSA-N
XLogP3.15
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole (CID 976109) is 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole is c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1.
What is the InChIKey of 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is LSSBBZHFZAWAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-5-14(6-3-1)21-16-8-4-7-15(11-16)20-10-9-19-13-17-12-18-19/h1-8,11-13H,9-10H2.
What are the key properties of 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole?
1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 281.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenoxyphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 976109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).