2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile

C16H11FN4O — CID 68611937

IUPAC2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile
SMILESN#CCOc1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H11FN4O/c17-13-8-6-12(7-9-13)15-19-16(22-11-10-18)20-21(15)14-4-2-1-3-5-14/h1-9H,11H2
InChIKeySRSLYNLEBZPRAQ-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.98
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile

2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile (PubChem CID 68611937) has the molecular formula C16H11FN4O and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile
PubChem CID68611937
Molecular FormulaC16H11FN4O
Molecular Weight294.29 g/mol
Exact Mass294.09
IUPAC Name2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile
SMILESN#CCOc1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H11FN4O/c17-13-8-6-12(7-9-13)15-19-16(22-11-10-18)20-21(15)14-4-2-1-3-5-14/h1-9H,11H2
InChIKeySRSLYNLEBZPRAQ-UHFFFAOYSA-N
XLogP2.98
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile (CID 68611937) is 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile is N#CCOc1nc(-c2ccc(F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile?
The InChIKey is SRSLYNLEBZPRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O/c17-13-8-6-12(7-9-13)15-19-16(22-11-10-18)20-21(15)14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile?
2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile has a molecular weight of 294.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1-phenyl-1,2,4-triazol-3-yl]oxy]acetonitrile is sourced from PubChem (CID 68611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).