3-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C15H13N3O — CID 71521026

IUPAC3-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3O/c1-3-7-13(8-4-1)18-12-16-17-15(18)11-19-14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQQIJUGRHSSVAJW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.85
Rot. Bonds4

About 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71521026) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71521026
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3O/c1-3-7-13(8-4-1)18-12-16-17-15(18)11-19-14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyQQIJUGRHSSVAJW-UHFFFAOYSA-N
XLogP2.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71521026) is 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nncn2-c2ccccc2)cc1.
What is the InChIKey of 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is QQIJUGRHSSVAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-3-7-13(8-4-1)18-12-16-17-15(18)11-19-14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 251.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71521026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).