2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C16H12N4O — CID 50966942

IUPAC2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2ccc(-n3cnnc3)cc2o1
InChIInChI=1S/C16H12N4O/c1-11-4-2-3-5-13(11)16-19-14-7-6-12(8-15(14)21-16)20-9-17-18-10-20/h2-10H,1H3
InChIKeyUVDKKVIYRAVMDV-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.38
Rot. Bonds2

About 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 50966942) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID50966942
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2ccc(-n3cnnc3)cc2o1
InChIInChI=1S/C16H12N4O/c1-11-4-2-3-5-13(11)16-19-14-7-6-12(8-15(14)21-16)20-9-17-18-10-20/h2-10H,1H3
InChIKeyUVDKKVIYRAVMDV-UHFFFAOYSA-N
XLogP3.38
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 50966942) is 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is Cc1ccccc1-c1nc2ccc(-n3cnnc3)cc2o1.
What is the InChIKey of 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is UVDKKVIYRAVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-11-4-2-3-5-13(11)16-19-14-7-6-12(8-15(14)21-16)20-9-17-18-10-20/h2-10H,1H3.
What are the key properties of 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 276.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 50966942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).