5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile

C14H15FN4O — CID 86793111

IUPAC5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
SMILESCC(C)(C)n1ncn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C14H15FN4O/c1-14(2,3)19-13(20)18(9-17-19)8-10-4-5-12(15)11(6-10)7-16/h4-6,9H,8H2,1-3H3
InChIKeyLYYPABPYHXPBTE-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.86
Rot. Bonds2

About 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile

5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile (PubChem CID 86793111) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
PubChem CID86793111
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
SMILESCC(C)(C)n1ncn(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C14H15FN4O/c1-14(2,3)19-13(20)18(9-17-19)8-10-4-5-12(15)11(6-10)7-16/h4-6,9H,8H2,1-3H3
InChIKeyLYYPABPYHXPBTE-UHFFFAOYSA-N
XLogP1.86
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107885724
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011

Frequently Asked Questions

What is the IUPAC name of 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile (CID 86793111) is 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile is CC(C)(C)n1ncn(Cc2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is LYYPABPYHXPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-14(2,3)19-13(20)18(9-17-19)8-10-4-5-12(15)11(6-10)7-16/h4-6,9H,8H2,1-3H3.
What are the key properties of 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile?
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 274.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 86793111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).