5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid

C17H15N3O3 — CID 94940470

IUPAC5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2-c2ccc(O)cc2)cc1C
InChIInChI=1S/C17H15N3O3/c1-10-3-4-12(9-11(10)2)16-15(17(22)23)18-19-20(16)13-5-7-14(21)8-6-13/h3-9,21H,1-2H3,(H,22,23)
InChIKeyCBPYWMOIRPRASQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.95
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid

5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid (PubChem CID 94940470) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
PubChem CID94940470
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2-c2ccc(O)cc2)cc1C
InChIInChI=1S/C17H15N3O3/c1-10-3-4-12(9-11(10)2)16-15(17(22)23)18-19-20(16)13-5-7-14(21)8-6-13/h3-9,21H,1-2H3,(H,22,23)
InChIKeyCBPYWMOIRPRASQ-UHFFFAOYSA-N
XLogP2.95
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
N-(3,4-dimethylphenyl)-1,5-diphenyltriazole-4-carboxamide
CID 16651449
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid (CID 94940470) is 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2-c2ccc(O)cc2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
The InChIKey is CBPYWMOIRPRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-3-4-12(9-11(10)2)16-15(17(22)23)18-19-20(16)13-5-7-14(21)8-6-13/h3-9,21H,1-2H3,(H,22,23).
What are the key properties of 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid?
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).