1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile

C13H8FN5O — CID 33347435

IUPAC1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2coc(-c3cccc(F)c3)n2)n1
InChIInChI=1S/C13H8FN5O/c14-10-3-1-2-9(4-10)13-17-11(7-20-13)6-19-8-16-12(5-15)18-19/h1-4,7-8H,6H2
InChIKeyVSWVEOFFTVJKLC-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.99
Rot. Bonds3

About 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 33347435) has the molecular formula C13H8FN5O and a molecular weight of 269.24 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID33347435
Molecular FormulaC13H8FN5O
Molecular Weight269.24 g/mol
Exact Mass269.07
IUPAC Name1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2coc(-c3cccc(F)c3)n2)n1
InChIInChI=1S/C13H8FN5O/c14-10-3-1-2-9(4-10)13-17-11(7-20-13)6-19-8-16-12(5-15)18-19/h1-4,7-8H,6H2
InChIKeyVSWVEOFFTVJKLC-UHFFFAOYSA-N
XLogP1.99
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile (CID 33347435) is 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2coc(-c3cccc(F)c3)n2)n1.
What is the InChIKey of 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VSWVEOFFTVJKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O/c14-10-3-1-2-9(4-10)13-17-11(7-20-13)6-19-8-16-12(5-15)18-19/h1-4,7-8H,6H2.
What are the key properties of 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 269.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 33347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).