3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid

C12H13N3O3 — CID 82384081

IUPAC3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H13N3O3/c1-8-11(12(16)17)15(14-13-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyFUDGDRNWWJJSQK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.34
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid

3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 82384081) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID82384081
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C)c2C(=O)O)cc1
InChIInChI=1S/C12H13N3O3/c1-8-11(12(16)17)15(14-13-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyFUDGDRNWWJJSQK-UHFFFAOYSA-N
XLogP1.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 82384081) is 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid is COc1ccc(Cn2nnc(C)c2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is FUDGDRNWWJJSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-11(12(16)17)15(14-13-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).