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

C16H10F2N4 — CID 82203530

IUPAC5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1F
InChIInChI=1S/C16H10F2N4/c17-12-7-5-11(6-8-12)10-22-16(15(9-19)20-21-22)13-3-1-2-4-14(13)18/h1-8H,10H2
InChIKeyOTRBKKIDHBFDOB-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds3

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

5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82203530) has the molecular formula C16H10F2N4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82203530
Molecular FormulaC16H10F2N4
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1F
InChIInChI=1S/C16H10F2N4/c17-12-7-5-11(6-8-12)10-22-16(15(9-19)20-21-22)13-3-1-2-4-14(13)18/h1-8H,10H2
InChIKeyOTRBKKIDHBFDOB-UHFFFAOYSA-N
XLogP3.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (CID 82203530) is 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2ccc(F)cc2)c1-c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is OTRBKKIDHBFDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4/c17-12-7-5-11(6-8-12)10-22-16(15(9-19)20-21-22)13-3-1-2-4-14(13)18/h1-8H,10H2.
What are the key properties of 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 296.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).