1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid

C10H8FN3O3 — CID 112708353

IUPAC1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)nn2)c(F)c1
InChIInChI=1S/C10H8FN3O3/c1-17-6-2-3-9(7(11)4-6)14-5-8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16)
InChIKeyJNDLRKBEOLVZLX-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.11
Rot. Bonds3

About 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid

1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 112708353) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID112708353
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)nn2)c(F)c1
InChIInChI=1S/C10H8FN3O3/c1-17-6-2-3-9(7(11)4-6)14-5-8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16)
InChIKeyJNDLRKBEOLVZLX-UHFFFAOYSA-N
XLogP1.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
CID 159859815
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 66475268
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
CID 102906593
N-(2-fluorophenyl)-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154801343
N-[(2,5-dimethoxyphenyl)methyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332680
1-(2,4-dimethoxyphenyl)imidazole-4-carboxylic acid
CID 82480116

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid (CID 112708353) is 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-n2cc(C(=O)O)nn2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is JNDLRKBEOLVZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-17-6-2-3-9(7(11)4-6)14-5-8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16).
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid?
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 237.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 112708353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).