2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C20H20N4O — CID 95910821

IUPAC2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESCc1cc(-n2cnnc2)cc2nc(-c3ccc(C(C)(C)C)cc3)oc12
InChIInChI=1S/C20H20N4O/c1-13-9-16(24-11-21-22-12-24)10-17-18(13)25-19(23-17)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3
InChIKeyVMFJUYWNCVSIDO-UHFFFAOYSA-N
MW332.41 g/mol
LogP4.68
Rot. Bonds2

About 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 95910821) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID95910821
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESCc1cc(-n2cnnc2)cc2nc(-c3ccc(C(C)(C)C)cc3)oc12
InChIInChI=1S/C20H20N4O/c1-13-9-16(24-11-21-22-12-24)10-17-18(13)25-19(23-17)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3
InChIKeyVMFJUYWNCVSIDO-UHFFFAOYSA-N
XLogP4.68
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 95910821) is 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole is Cc1cc(-n2cnnc2)cc2nc(-c3ccc(C(C)(C)C)cc3)oc12.
What is the InChIKey of 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is VMFJUYWNCVSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13-9-16(24-11-21-22-12-24)10-17-18(13)25-19(23-17)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 332.41 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-7-methyl-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 95910821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).