2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole

C23H15F3N4O — CID 166556821

IUPAC2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
SMILESCn1cnnc1-c1ccccc1-c1cccc(-c2nc3cccc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C23H15F3N4O/c1-30-13-27-29-21(30)17-9-3-2-8-16(17)14-6-4-7-15(12-14)22-28-19-11-5-10-18(20(19)31-22)23(24,25)26/h2-13H,1H3
InChIKeyYGMAHBVDMCKAAZ-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.98
Rot. Bonds3

About 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole

2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 166556821) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
PubChem CID166556821
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
SMILESCn1cnnc1-c1ccccc1-c1cccc(-c2nc3cccc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C23H15F3N4O/c1-30-13-27-29-21(30)17-9-3-2-8-16(17)14-6-4-7-15(12-14)22-28-19-11-5-10-18(20(19)31-22)23(24,25)26/h2-13H,1H3
InChIKeyYGMAHBVDMCKAAZ-UHFFFAOYSA-N
XLogP5.98
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole (CID 166556821) is 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is Cn1cnnc1-c1ccccc1-c1cccc(-c2nc3cccc(C(F)(F)F)c3o2)c1.
What is the InChIKey of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is YGMAHBVDMCKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c1-30-13-27-29-21(30)17-9-3-2-8-16(17)14-6-4-7-15(12-14)22-28-19-11-5-10-18(20(19)31-22)23(24,25)26/h2-13H,1H3.
What are the key properties of 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole?
2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 420.39 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 166556821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).