1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile

C18H13FN4 — CID 82203955

IUPAC1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2F)c1/C=C/c1ccccc1
InChIInChI=1S/C18H13FN4/c19-16-9-5-4-8-15(16)13-23-18(17(12-20)21-22-23)11-10-14-6-2-1-3-7-14/h1-11H,13H2/b11-10+
InChIKeyOZDRPSXOCQLMHV-ZHACJKMWSA-N
MW304.33 g/mol
LogP3.51
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile

1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile (PubChem CID 82203955) has the molecular formula C18H13FN4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
PubChem CID82203955
Molecular FormulaC18H13FN4
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2F)c1/C=C/c1ccccc1
InChIInChI=1S/C18H13FN4/c19-16-9-5-4-8-15(16)13-23-18(17(12-20)21-22-23)11-10-14-6-2-1-3-7-14/h1-11H,13H2/b11-10+
InChIKeyOZDRPSXOCQLMHV-ZHACJKMWSA-N
XLogP3.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
CID 82205093
1-(2-ethoxyphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 94937901
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
CID 59139554
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985
1-[(2-fluorophenyl)methyl]-5-methylpyrazolo[3,4-b]pyridine-3-carbonitrile
CID 135270578
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-[(E)-2-(4-fluorophenyl)ethenyl]-1-(4-hydroxyphenyl)triazole-4-carbonitrile
CID 94935693

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile (CID 82203955) is 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2F)c1/C=C/c1ccccc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile?
The InChIKey is OZDRPSXOCQLMHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H13FN4/c19-16-9-5-4-8-15(16)13-23-18(17(12-20)21-22-23)11-10-14-6-2-1-3-7-14/h1-11H,13H2/b11-10+.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile?
1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).