3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole

C22H19N3O — CID 798145

IUPAC3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-26-20-15-13-18(14-16-20)22-24-23-21(17-9-5-3-6-10-17)25(22)19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyGACBVWMTKFVVSB-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.00
Rot. Bonds5

About 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole

3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole (PubChem CID 798145) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole
PubChem CID798145
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-26-20-15-13-18(14-16-20)22-24-23-21(17-9-5-3-6-10-17)25(22)19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyGACBVWMTKFVVSB-UHFFFAOYSA-N
XLogP5.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole (CID 798145) is 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole is CCOc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole?
The InChIKey is GACBVWMTKFVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-26-20-15-13-18(14-16-20)22-24-23-21(17-9-5-3-6-10-17)25(22)19-11-7-4-8-12-19/h3-16H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole?
3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole has a molecular weight of 341.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 798145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).