4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole

C21H15F3N4OS — CID 166631221

IUPAC4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole
SMILESFC(F)(F)c1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)16-6-7-17-14(8-16)9-18(30-17)19-27-20(11-29-19,10-28-13-25-12-26-28)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyZNLRRYYPVGXYKP-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.88
Rot. Bonds4

About 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole

4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole (PubChem CID 166631221) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole
PubChem CID166631221
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole
SMILESFC(F)(F)c1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)16-6-7-17-14(8-16)9-18(30-17)19-27-20(11-29-19,10-28-13-25-12-26-28)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyZNLRRYYPVGXYKP-UHFFFAOYSA-N
XLogP4.88
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole (CID 166631221) is 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole is FC(F)(F)c1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1.
What is the InChIKey of 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole?
The InChIKey is ZNLRRYYPVGXYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)16-6-7-17-14(8-16)9-18(30-17)19-27-20(11-29-19,10-28-13-25-12-26-28)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2.
What are the key properties of 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole?
4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole has a molecular weight of 428.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 166631221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).