3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole

C23H21N3O — CID 3072145

IUPAC3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N3O/c1-17-8-12-19(13-9-17)23-25-24-22(16-27-21-6-4-3-5-7-21)26(23)20-14-10-18(2)11-15-20/h3-15H,16H2,1-2H3
InChIKeyCOUDQTUIYPPCAD-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.13
Rot. Bonds5

About 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole

3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 3072145) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID3072145
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N3O/c1-17-8-12-19(13-9-17)23-25-24-22(16-27-21-6-4-3-5-7-21)26(23)20-14-10-18(2)11-15-20/h3-15H,16H2,1-2H3
InChIKeyCOUDQTUIYPPCAD-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (CID 3072145) is 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is Cc1ccc(-c2nnc(COc3ccccc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is COUDQTUIYPPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-17-8-12-19(13-9-17)23-25-24-22(16-27-21-6-4-3-5-7-21)26(23)20-14-10-18(2)11-15-20/h3-15H,16H2,1-2H3.
What are the key properties of 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 355.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 3072145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).