1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid

C12H13N3O3 — CID 102906593

IUPAC1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
SMILESCOCCc1ccccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C12H13N3O3/c1-18-7-6-9-4-2-3-5-11(9)15-8-10(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyZJQZEUCNLGGKCP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.15
Rot. Bonds5

About 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid

1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 102906593) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
PubChem CID102906593
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
SMILESCOCCc1ccccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C12H13N3O3/c1-18-7-6-9-4-2-3-5-11(9)15-8-10(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyZJQZEUCNLGGKCP-UHFFFAOYSA-N
XLogP1.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
8-(2-methoxyethyl)quinoline-2-carboxylic acid
CID 102941517
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 166378176
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
CID 122241369
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
2-(1-phenyltriazole-4-carbonyl)benzoic acid
CID 46949537
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid (CID 102906593) is 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid is COCCc1ccccc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is ZJQZEUCNLGGKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-7-6-9-4-2-3-5-11(9)15-8-10(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid?
1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).