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

C13H10F4N4O2 — CID 67760954

IUPAC4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(OC)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H10F4N4O2/c1-3-20-11(13(15,16)17)19-21(12(20)22)9-5-10(23-2)7(6-18)4-8(9)14/h4-5H,3H2,1-2H3
InChIKeyLVLOHVKQGSCQHG-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.09
Rot. Bonds3

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

4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 67760954) has the molecular formula C13H10F4N4O2 and a molecular weight of 330.24 g/mol. Its IUPAC name is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
PubChem CID67760954
Molecular FormulaC13H10F4N4O2
Molecular Weight330.24 g/mol
Exact Mass330.07
IUPAC Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2cc(OC)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H10F4N4O2/c1-3-20-11(13(15,16)17)19-21(12(20)22)9-5-10(23-2)7(6-18)4-8(9)14/h4-5H,3H2,1-2H3
InChIKeyLVLOHVKQGSCQHG-UHFFFAOYSA-N
XLogP2.09
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile with MolForge

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Related Compounds

6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
5-Fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 15217767
5-Fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15346479
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346487
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376506
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15790130
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339

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-methoxybenzonitrile?
The IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile (CID 67760954) is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile is CCn1c(C(F)(F)F)nn(-c2cc(OC)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-methoxybenzonitrile?
The InChIKey is LVLOHVKQGSCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O2/c1-3-20-11(13(15,16)17)19-21(12(20)22)9-5-10(23-2)7(6-18)4-8(9)14/h4-5H,3H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 330.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 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-methoxybenzonitrile is sourced from PubChem (CID 67760954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).