1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

C16H12FN3O3 — CID 94940465

IUPAC1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1-c1cccc(F)c1
InChIInChI=1S/C16H12FN3O3/c1-23-13-8-3-2-7-12(13)15-14(16(21)22)18-19-20(15)11-6-4-5-10(17)9-11/h2-9H,1H3,(H,21,22)
InChIKeyDTXVQXJZDAPIJI-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.78
Rot. Bonds4

About 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 94940465) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID94940465
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1-c1cccc(F)c1
InChIInChI=1S/C16H12FN3O3/c1-23-13-8-3-2-7-12(13)15-14(16(21)22)18-19-20(15)11-6-4-5-10(17)9-11/h2-9H,1H3,(H,21,22)
InChIKeyDTXVQXJZDAPIJI-UHFFFAOYSA-N
XLogP2.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
5-(2-methoxyphenyl)-4-methyl-1-phenyltriazole
CID 58856381
1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 94940585
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-(4-chlorophenyl)-1-(3-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 56768828
1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (CID 94940465) is 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is COc1ccccc1-c1c(C(=O)O)nnn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is DTXVQXJZDAPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-23-13-8-3-2-7-12(13)15-14(16(21)22)18-19-20(15)11-6-4-5-10(17)9-11/h2-9H,1H3,(H,21,22).
What are the key properties of 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 313.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).