5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid

C17H14FN3O2 — CID 94942437

IUPAC5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2-c2cccc(F)c2)cc1
InChIInChI=1S/C17H14FN3O2/c1-11-5-7-12(8-6-11)10-21-16(15(17(22)23)19-20-21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBESAGAPWRHLKGA-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.14
Rot. Bonds4

About 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid

5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 94942437) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID94942437
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2-c2cccc(F)c2)cc1
InChIInChI=1S/C17H14FN3O2/c1-11-5-7-12(8-6-11)10-21-16(15(17(22)23)19-20-21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBESAGAPWRHLKGA-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid (CID 94942437) is 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1ccc(Cn2nnc(C(=O)O)c2-c2cccc(F)c2)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is BESAGAPWRHLKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-5-7-12(8-6-11)10-21-16(15(17(22)23)19-20-21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid?
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94942437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).