4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile

C12H8F4N4O2 — CID 15376506

IUPAC4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H8F4N4O2/c1-2-19-10(12(14,15)16)18-20(11(19)22)8-4-9(21)6(5-17)3-7(8)13/h3-4,21H,2H2,1H3
InChIKeyPFOLZTUIVIYTAP-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.79
Rot. Bonds2

About 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile

4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 15376506) has the molecular formula C12H8F4N4O2 and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID15376506
Molecular FormulaC12H8F4N4O2
Molecular Weight316.21 g/mol
Exact Mass316.06
IUPAC Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H8F4N4O2/c1-2-19-10(12(14,15)16)18-20(11(19)22)8-4-9(21)6(5-17)3-7(8)13/h3-4,21H,2H2,1H3
InChIKeyPFOLZTUIVIYTAP-UHFFFAOYSA-N
XLogP1.79
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile (CID 15376506) is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile is CCn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O.
What is the InChIKey of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is PFOLZTUIVIYTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O2/c1-2-19-10(12(14,15)16)18-20(11(19)22)8-4-9(21)6(5-17)3-7(8)13/h3-4,21H,2H2,1H3.
What are the key properties of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 316.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 15376506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).