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

C12H13N3O4 — CID 82209873

IUPAC1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2CCO)c1
InChIInChI=1S/C12H13N3O4/c1-19-9-4-2-3-8(7-9)11-10(12(17)18)13-14-15(11)5-6-16/h2-4,7,16H,5-6H2,1H3,(H,17,18)
InChIKeySZKCARBINTVLOJ-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.64
Rot. Bonds5

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

1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82209873) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID82209873
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2CCO)c1
InChIInChI=1S/C12H13N3O4/c1-19-9-4-2-3-8(7-9)11-10(12(17)18)13-14-15(11)5-6-16/h2-4,7,16H,5-6H2,1H3,(H,17,18)
InChIKeySZKCARBINTVLOJ-UHFFFAOYSA-N
XLogP0.64
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 82209873) is 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2CCO)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is SZKCARBINTVLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-19-9-4-2-3-8(7-9)11-10(12(17)18)13-14-15(11)5-6-16/h2-4,7,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82209873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).