1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile

C16H11FN4 — CID 11594305

IUPAC1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)19-20-21(16)11-12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyYNQLRNWHBHPBIF-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.00
Rot. Bonds3

About 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile

1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile (PubChem CID 11594305) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
PubChem CID11594305
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)19-20-21(16)11-12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyYNQLRNWHBHPBIF-UHFFFAOYSA-N
XLogP3.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile (CID 11594305) is 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is YNQLRNWHBHPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)19-20-21(16)11-12-4-2-1-3-5-12/h1-9H,11H2.
What are the key properties of 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 11594305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).