5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole

C16H11F4N3O — CID 10314999

IUPAC5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
SMILESFc1ccc(-c2ncn[nH]2)cc1-c1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H11F4N3O/c17-13-6-5-10(15-21-9-22-23-15)7-12(13)11-3-1-2-4-14(11)24-8-16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyALDSSMZSYNCSCO-UHFFFAOYSA-N
MW337.28 g/mol
LogP4.22
Rot. Bonds4

About 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole

5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole (PubChem CID 10314999) has the molecular formula C16H11F4N3O and a molecular weight of 337.28 g/mol. Its IUPAC name is 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
PubChem CID10314999
Molecular FormulaC16H11F4N3O
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
SMILESFc1ccc(-c2ncn[nH]2)cc1-c1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H11F4N3O/c17-13-6-5-10(15-21-9-22-23-15)7-12(13)11-3-1-2-4-14(11)24-8-16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyALDSSMZSYNCSCO-UHFFFAOYSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole (CID 10314999) is 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole is Fc1ccc(-c2ncn[nH]2)cc1-c1ccccc1OCC(F)(F)F.
What is the InChIKey of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The InChIKey is ALDSSMZSYNCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O/c17-13-6-5-10(15-21-9-22-23-15)7-12(13)11-3-1-2-4-14(11)24-8-16(18,19)20/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole has a molecular weight of 337.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 10314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).