5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole

C15H8F3N5O — CID 170102160

IUPAC5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
SMILESFC(F)(F)c1ccc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-24-13/h1-7H,(H,19,20,22,23)
InChIKeyJAPDOBATQZBKTD-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.69
Rot. Bonds2

About 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole

5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole (PubChem CID 170102160) has the molecular formula C15H8F3N5O and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole.

Molecular Properties

Compound Name5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
PubChem CID170102160
Molecular FormulaC15H8F3N5O
Molecular Weight331.26 g/mol
Exact Mass331.07
IUPAC Name5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
SMILESFC(F)(F)c1ccc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-24-13/h1-7H,(H,19,20,22,23)
InChIKeyJAPDOBATQZBKTD-UHFFFAOYSA-N
XLogP3.69
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole?
The IUPAC name of 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole (CID 170102160) is 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole.
What is the SMILES notation for 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole?
The canonical SMILES for 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole is FC(F)(F)c1ccc(-c2onc3ccc(-c4nn[nH]n4)cc23)cc1.
What is the InChIKey of 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole?
The InChIKey is JAPDOBATQZBKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O/c16-15(17,18)10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-24-13/h1-7H,(H,19,20,22,23).
What are the key properties of 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole?
5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole has a molecular weight of 331.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole is sourced from PubChem (CID 170102160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).