4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole

C26H22N4O — CID 141297263

IUPAC4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccccc3)cc2)c1Cn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C26H22N4O/c1-19-25(18-30-17-24(27-29-30)16-20-8-4-2-5-9-20)26(31-28-19)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15,17H,16,18H2,1H3
InChIKeyDBOFXQHBJQJLOD-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.55
Rot. Bonds6

About 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole

4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole (PubChem CID 141297263) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
PubChem CID141297263
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccccc3)cc2)c1Cn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C26H22N4O/c1-19-25(18-30-17-24(27-29-30)16-20-8-4-2-5-9-20)26(31-28-19)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15,17H,16,18H2,1H3
InChIKeyDBOFXQHBJQJLOD-UHFFFAOYSA-N
XLogP5.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole?
The IUPAC name of 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole (CID 141297263) is 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole.
What is the SMILES notation for 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole?
The canonical SMILES for 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole is Cc1noc(-c2ccc(-c3ccccc3)cc2)c1Cn1cc(Cc2ccccc2)nn1.
What is the InChIKey of 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole?
The InChIKey is DBOFXQHBJQJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-19-25(18-30-17-24(27-29-30)16-20-8-4-2-5-9-20)26(31-28-19)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15,17H,16,18H2,1H3.
What are the key properties of 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole?
4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole has a molecular weight of 406.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole is sourced from PubChem (CID 141297263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).