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

C12H8F4N4O — CID 22392635

IUPAC4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2ccc(C#N)c(F)c2)c1=O
InChIInChI=1S/C12H8F4N4O/c1-2-19-10(12(14,15)16)18-20(11(19)21)8-4-3-7(6-17)9(13)5-8/h3-5H,2H2,1H3
InChIKeyXBFANXAQJFXTLC-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.08
Rot. Bonds2

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

4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile (PubChem CID 22392635) has the molecular formula C12H8F4N4O and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile
PubChem CID22392635
Molecular FormulaC12H8F4N4O
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile
SMILESCCn1c(C(F)(F)F)nn(-c2ccc(C#N)c(F)c2)c1=O
InChIInChI=1S/C12H8F4N4O/c1-2-19-10(12(14,15)16)18-20(11(19)21)8-4-3-7(6-17)9(13)5-8/h3-5H,2H2,1H3
InChIKeyXBFANXAQJFXTLC-UHFFFAOYSA-N
XLogP2.08
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3617289
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
2-[4-(2-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3846659
7-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134787731
7-benzyl-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788548
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 4269177
3,5-Dioxo-4-propyl-2-(4-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881913
4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
CID 134787269
7-(cyclohexylmethyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788571
7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788663

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile (CID 22392635) is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile is CCn1c(C(F)(F)F)nn(-c2ccc(C#N)c(F)c2)c1=O.
What is the InChIKey of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile?
The InChIKey is XBFANXAQJFXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O/c1-2-19-10(12(14,15)16)18-20(11(19)21)8-4-3-7(6-17)9(13)5-8/h3-5H,2H2,1H3.
What are the key properties of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile?
4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile has a molecular weight of 300.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-fluorobenzonitrile is sourced from PubChem (CID 22392635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).