4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid

C17H15N3O2 — CID 82367376

IUPAC4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
SMILESCc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1C
InChIInChI=1S/C17H15N3O2/c1-11-4-3-5-16(12(11)2)20-10-15(18-19-20)13-6-8-14(9-7-13)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyCVPAHNIDKWJWJC-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.25
Rot. Bonds3

About 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid

4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid (PubChem CID 82367376) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
PubChem CID82367376
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
SMILESCc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1C
InChIInChI=1S/C17H15N3O2/c1-11-4-3-5-16(12(11)2)20-10-15(18-19-20)13-6-8-14(9-7-13)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyCVPAHNIDKWJWJC-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 21097296
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
4-(1-tert-butyltriazol-4-yl)benzoic acid
CID 149429914
3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid
CID 21097292
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
1-[2-(2-methylphenyl)selanylphenyl]-4-phenyltriazole
CID 134835762
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 83821716
4-[1-(6-chloroisoquinolin-4-yl)triazol-4-yl]benzoic acid
CID 162645051

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid (CID 82367376) is 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid is Cc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1C.
What is the InChIKey of 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid?
The InChIKey is CVPAHNIDKWJWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-4-3-5-16(12(11)2)20-10-15(18-19-20)13-6-8-14(9-7-13)17(21)22/h3-10H,1-2H3,(H,21,22).
What are the key properties of 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid?
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid has a molecular weight of 293.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 82367376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).