5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid

C11H11N3O3 — CID 82207563

IUPAC5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2C)c1
InChIInChI=1S/C11H11N3O3/c1-14-10(9(11(15)16)12-13-14)7-4-3-5-8(6-7)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeyUNZGPZVCBMIYDS-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.19
Rot. Bonds3

About 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid

5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid (PubChem CID 82207563) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
PubChem CID82207563
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2C)c1
InChIInChI=1S/C11H11N3O3/c1-14-10(9(11(15)16)12-13-14)7-4-3-5-8(6-7)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeyUNZGPZVCBMIYDS-UHFFFAOYSA-N
XLogP1.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
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-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
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
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
[5-(3-methoxyphenyl)-1-methyltriazol-4-yl]methanamine
CID 82207885

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid (CID 82207563) is 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid?
The InChIKey is UNZGPZVCBMIYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-14-10(9(11(15)16)12-13-14)7-4-3-5-8(6-7)17-2/h3-6H,1-2H3,(H,15,16).
What are the key properties of 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid?
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).