1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

C17H16N4O2 — CID 56769020

IUPAC1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2-c2cccnc2)c(C)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-6-14(12(2)8-11)10-21-16(13-4-3-7-18-9-13)15(17(22)23)19-20-21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyUAZRYRVYFANBMA-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 56769020) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID56769020
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2-c2cccnc2)c(C)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-6-14(12(2)8-11)10-21-16(13-4-3-7-18-9-13)15(17(22)23)19-20-21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyUAZRYRVYFANBMA-UHFFFAOYSA-N
XLogP2.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (CID 56769020) is 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is Cc1ccc(Cn2nnc(C(=O)O)c2-c2cccnc2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is UAZRYRVYFANBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-5-6-14(12(2)8-11)10-21-16(13-4-3-7-18-9-13)15(17(22)23)19-20-21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 56769020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).