5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid

C16H12FN3O2 — CID 82201307

IUPAC5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(F)cc2)c1Cc1ccccc1
InChIInChI=1S/C16H12FN3O2/c17-12-6-8-13(9-7-12)20-14(15(16(21)22)18-19-20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22)
InChIKeyYWSRISKZCWZNSF-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.70
Rot. Bonds4

About 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid

5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 82201307) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID82201307
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(F)cc2)c1Cc1ccccc1
InChIInChI=1S/C16H12FN3O2/c17-12-6-8-13(9-7-12)20-14(15(16(21)22)18-19-20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22)
InChIKeyYWSRISKZCWZNSF-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220753
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 94962616
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-ethyl-N-(4-fluorophenyl)-1-phenyltriazole-4-carboxamide
CID 15944151

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid (CID 82201307) is 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(F)cc2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is YWSRISKZCWZNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-12-6-8-13(9-7-12)20-14(15(16(21)22)18-19-20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22).
What are the key properties of 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid?
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).