phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C24H16F3N3O3 — CID 16543576

IUPACphenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)18-12-7-13-19(14-18)30-22(17-10-5-2-6-11-17)28-21(29-30)23(32)33-15-20(31)16-8-3-1-4-9-16/h1-14H,15H2
InChIKeyPYDFSOBUKPDMHB-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.99
Rot. Bonds6

About phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 16543576) has the molecular formula C24H16F3N3O3 and a molecular weight of 451.40 g/mol. Its IUPAC name is phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namephenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID16543576
Molecular FormulaC24H16F3N3O3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Namephenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)18-12-7-13-19(14-18)30-22(17-10-5-2-6-11-17)28-21(29-30)23(32)33-15-20(31)16-8-3-1-4-9-16/h1-14H,15H2
InChIKeyPYDFSOBUKPDMHB-UHFFFAOYSA-N
XLogP4.99
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 16543576) is phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PYDFSOBUKPDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3/c25-24(26,27)18-12-7-13-19(14-18)30-22(17-10-5-2-6-11-17)28-21(29-30)23(32)33-15-20(31)16-8-3-1-4-9-16/h1-14H,15H2.
What are the key properties of phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 16543576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).