5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

C11H5F3N4O — CID 1492957

IUPAC5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)cnc1=O
InChIInChI=1S/C11H5F3N4O/c12-11(13,14)7-2-1-3-8(4-7)18-6-16-10(19)9(5-15)17-18/h1-4,6H
InChIKeyHUHKKYMZTOSANK-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.52
Rot. Bonds1

About 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 1492957) has the molecular formula C11H5F3N4O and a molecular weight of 266.18 g/mol. Its IUPAC name is 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID1492957
Molecular FormulaC11H5F3N4O
Molecular Weight266.18 g/mol
Exact Mass266.04
IUPAC Name5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)cnc1=O
InChIInChI=1S/C11H5F3N4O/c12-11(13,14)7-2-1-3-8(4-7)18-6-16-10(19)9(5-15)17-18/h1-4,6H
InChIKeyHUHKKYMZTOSANK-UHFFFAOYSA-N
XLogP1.52
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873717
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981
argon;3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 161368992
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 160978413
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
CID 3706236
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
CID 141050527

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 1492957) is 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)cnc1=O.
What is the InChIKey of 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is HUHKKYMZTOSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O/c12-11(13,14)7-2-1-3-8(4-7)18-6-16-10(19)9(5-15)17-18/h1-4,6H.
What are the key properties of 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 266.18 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 1492957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).