5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile

C16H10F2N4 — CID 82211795

IUPAC5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H10F2N4/c17-13-6-4-12(5-7-13)16-15(9-19)20-21-22(16)10-11-2-1-3-14(18)8-11/h1-8H,10H2
InChIKeyBCLJIJYMQCDVRI-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds3

About 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile

5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82211795) has the molecular formula C16H10F2N4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82211795
Molecular FormulaC16H10F2N4
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2cccc(F)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C16H10F2N4/c17-13-6-4-12(5-7-13)16-15(9-19)20-21-22(16)10-11-2-1-3-14(18)8-11/h1-8H,10H2
InChIKeyBCLJIJYMQCDVRI-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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Related Compounds

1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211759
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile (CID 82211795) is 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2cccc(F)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is BCLJIJYMQCDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4/c17-13-6-4-12(5-7-13)16-15(9-19)20-21-22(16)10-11-2-1-3-14(18)8-11/h1-8H,10H2.
What are the key properties of 5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile?
5-(4-fluorophenyl)-1-[(3-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-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82211795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).