4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid

C17H15N3O2 — CID 82369930

IUPAC4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)ccc3C)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-11-3-6-13(7-4-11)15-10-20(19-18-15)16-9-14(17(21)22)8-5-12(16)2/h3-10H,1-2H3,(H,21,22)
InChIKeyOJMZUYLKRMGHIN-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid

4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid (PubChem CID 82369930) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
PubChem CID82369930
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)ccc3C)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-11-3-6-13(7-4-11)15-10-20(19-18-15)16-9-14(17(21)22)8-5-12(16)2/h3-10H,1-2H3,(H,21,22)
InChIKeyOJMZUYLKRMGHIN-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

3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid
CID 21097292
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
CID 82367376
3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride
CID 25112334
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
CID 105405683
3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 21097296
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid
CID 167873761
4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
CID 67023944
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
CID 67019940
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
4-(1-tert-butyltriazol-4-yl)benzoic acid
CID 149429914

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid (CID 82369930) is 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid is Cc1ccc(-c2cn(-c3cc(C(=O)O)ccc3C)nn2)cc1.
What is the InChIKey of 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is OJMZUYLKRMGHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-3-6-13(7-4-11)15-10-20(19-18-15)16-9-14(17(21)22)8-5-12(16)2/h3-10H,1-2H3,(H,21,22).
What are the key properties of 4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid?
4-methyl-3-[4-(4-methylphenyl)triazol-1-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-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82369930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).