3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid

C12H13N3O3 — CID 136933981

IUPAC3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid
SMILESCC(C)n1ncnc1-c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H13N3O3/c1-7(2)15-11(13-6-14-15)9-4-3-8(12(17)18)5-10(9)16/h3-7,16H,1-2H3,(H,17,18)
InChIKeyIYCQINASMURHQY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.93
Rot. Bonds3

About 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid

3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 136933981) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID136933981
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid
SMILESCC(C)n1ncnc1-c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H13N3O3/c1-7(2)15-11(13-6-14-15)9-4-3-8(12(17)18)5-10(9)16/h3-7,16H,1-2H3,(H,17,18)
InChIKeyIYCQINASMURHQY-UHFFFAOYSA-N
XLogP1.93
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-(2-methyl-4-pyridinyl)benzoic acid
CID 136886171
3-hydroxy-4-(2,4,5-trimethylphenyl)benzoic acid
CID 114103412
3-methyl-1-propan-2-ylindazole-6-carboxylic acid
CID 84724341
[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine
CID 112744625
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
4-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridine
CID 67734802
methyl 3-hydroxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 162378399
3-hydroxy-4-(6-methoxy-3-pyridinyl)benzoic acid
CID 114103385
4-(4-fluoro-2-hydroxyphenyl)-3-hydroxybenzoic acid
CID 53225677
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
5-(4-bromophenyl)-1-propan-2-yl-1,2,4-triazole
CID 166934681
benzene;3,4-dihydroxybenzoic acid
CID 175073097

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid (CID 136933981) is 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid is CC(C)n1ncnc1-c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is IYCQINASMURHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(2)15-11(13-6-14-15)9-4-3-8(12(17)18)5-10(9)16/h3-7,16H,1-2H3,(H,17,18).
What are the key properties of 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid?
3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 136933981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).