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

C16H11F2N3O2 — CID 56769146

IUPAC5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2/c17-12-7-5-10(6-8-12)15-14(16(22)23)19-20-21(15)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,22,23)
InChIKeyDMRHZXALYUZLQN-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.97
Rot. Bonds4

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

5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 56769146) has the molecular formula C16H11F2N3O2 and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID56769146
Molecular FormulaC16H11F2N3O2
Molecular Weight315.28 g/mol
Exact Mass315.08
IUPAC Name5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2/c17-12-7-5-10(6-8-12)15-14(16(22)23)19-20-21(15)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,22,23)
InChIKeyDMRHZXALYUZLQN-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 56769146) is 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccccc2F)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is DMRHZXALYUZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2/c17-12-7-5-10(6-8-12)15-14(16(22)23)19-20-21(15)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,22,23).
What are the key properties of 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56769146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).