5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole

C11H8F3N3O — CID 23052473

IUPAC5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(/C=C/c2ncn[nH]2)cc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)18-9-4-1-8(2-5-9)3-6-10-15-7-16-17-10/h1-7H,(H,15,16,17)/b6-3+
InChIKeyBYGYQGYCCYYLIO-ZZXKWVIFSA-N
MW255.20 g/mol
LogP2.87
Rot. Bonds3

About 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole

5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole (PubChem CID 23052473) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole
PubChem CID23052473
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(/C=C/c2ncn[nH]2)cc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)18-9-4-1-8(2-5-9)3-6-10-15-7-16-17-10/h1-7H,(H,15,16,17)/b6-3+
InChIKeyBYGYQGYCCYYLIO-ZZXKWVIFSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole (CID 23052473) is 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole is FC(F)(F)Oc1ccc(/C=C/c2ncn[nH]2)cc1.
What is the InChIKey of 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole?
The InChIKey is BYGYQGYCCYYLIO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)18-9-4-1-8(2-5-9)3-6-10-15-7-16-17-10/h1-7H,(H,15,16,17)/b6-3+.
What are the key properties of 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole?
5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole has a molecular weight of 255.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 23052473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).