1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole

C17H17N3O — CID 976124

IUPAC1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1
InChIInChI=1S/C17H17N3O/c1-2-4-15(5-3-1)12-16-6-8-17(9-7-16)21-11-10-20-14-18-13-19-20/h1-9,13-14H,10-12H2
InChIKeyCTKVEWOFWOVOAW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.95
Rot. Bonds6

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

1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 976124) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole
PubChem CID976124
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole
SMILESc1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1
InChIInChI=1S/C17H17N3O/c1-2-4-15(5-3-1)12-16-6-8-17(9-7-16)21-11-10-20-14-18-13-19-20/h1-9,13-14H,10-12H2
InChIKeyCTKVEWOFWOVOAW-UHFFFAOYSA-N
XLogP2.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole (CID 976124) is 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole is c1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is CTKVEWOFWOVOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-4-15(5-3-1)12-16-6-8-17(9-7-16)21-11-10-20-14-18-13-19-20/h1-9,13-14H,10-12H2.
What are the key properties of 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole?
1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 976124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).