5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile

C18H12F4N4O — CID 122477175

IUPAC5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOC(c1cc(-c2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1)C(F)(F)F
InChIInChI=1S/C18H12F4N4O/c1-27-17(18(20,21)22)13-7-11(10-2-4-14(19)5-3-10)6-12(8-13)16-15(9-23)24-26-25-16/h2-8,17H,1H3,(H,24,25,26)
InChIKeyQMVOESLEBIFOQH-UHFFFAOYSA-N
MW376.31 g/mol
LogP4.40
Rot. Bonds4

About 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477175) has the molecular formula C18H12F4N4O and a molecular weight of 376.31 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477175
Molecular FormulaC18H12F4N4O
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC Name5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOC(c1cc(-c2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1)C(F)(F)F
InChIInChI=1S/C18H12F4N4O/c1-27-17(18(20,21)22)13-7-11(10-2-4-14(19)5-3-10)6-12(8-13)16-15(9-23)24-26-25-16/h2-8,17H,1H3,(H,24,25,26)
InChIKeyQMVOESLEBIFOQH-UHFFFAOYSA-N
XLogP4.40
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122477175) is 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile is COC(c1cc(-c2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1)C(F)(F)F.
What is the InChIKey of 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is QMVOESLEBIFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O/c1-27-17(18(20,21)22)13-7-11(10-2-4-14(19)5-3-10)6-12(8-13)16-15(9-23)24-26-25-16/h2-8,17H,1H3,(H,24,25,26).
What are the key properties of 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 376.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).