1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid

C19H19N3O2 — CID 56769168

IUPAC1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C19H19N3O2/c1-12-4-7-15(8-5-12)18-17(19(23)24)20-21-22(18)11-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyTVHOCQGAQPRQAN-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.62
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid

1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 56769168) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID56769168
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C19H19N3O2/c1-12-4-7-15(8-5-12)18-17(19(23)24)20-21-22(18)11-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyTVHOCQGAQPRQAN-UHFFFAOYSA-N
XLogP3.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-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

1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
2-[1-[(2,4-dimethylphenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758827
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[(2,4-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306375

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid (CID 56769168) is 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is TVHOCQGAQPRQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-4-7-15(8-5-12)18-17(19(23)24)20-21-22(18)11-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).