4-(1-tert-butyltriazol-4-yl)benzoic acid

C13H15N3O2 — CID 149429914

IUPAC4-(1-tert-butyltriazol-4-yl)benzoic acid
SMILESCC(C)(C)n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)16-8-11(14-15-16)9-4-6-10(7-5-9)12(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyYUVNBOQBGLIACQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds2

About 4-(1-tert-butyltriazol-4-yl)benzoic acid

4-(1-tert-butyltriazol-4-yl)benzoic acid (PubChem CID 149429914) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(1-tert-butyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-tert-butyltriazol-4-yl)benzoic acid
PubChem CID149429914
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(1-tert-butyltriazol-4-yl)benzoic acid
SMILESCC(C)(C)n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)16-8-11(14-15-16)9-4-6-10(7-5-9)12(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyYUVNBOQBGLIACQ-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
CID 82367376
[4-(1-tert-butyltriazol-4-yl)phenyl]-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192550
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
4-(6-methylpyridazin-3-yl)benzoic acid
CID 53426337
2-[4-(1-tert-butyltriazol-4-yl)phenoxy]-4,6-bis[4-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 155097533
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
2,2-difluoro-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanol
CID 165476740
1-[4-(1-methylsulfonyltriazol-4-yl)phenyl]ethanone
CID 154723458
silver;terephthalic acid;zinc
CID 88512761
4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane
CID 139177103

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyltriazol-4-yl)benzoic acid?
The IUPAC name of 4-(1-tert-butyltriazol-4-yl)benzoic acid (CID 149429914) is 4-(1-tert-butyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(1-tert-butyltriazol-4-yl)benzoic acid?
The canonical SMILES for 4-(1-tert-butyltriazol-4-yl)benzoic acid is CC(C)(C)n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-(1-tert-butyltriazol-4-yl)benzoic acid?
The InChIKey is YUVNBOQBGLIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,3)16-8-11(14-15-16)9-4-6-10(7-5-9)12(17)18/h4-8H,1-3H3,(H,17,18).
What are the key properties of 4-(1-tert-butyltriazol-4-yl)benzoic acid?
4-(1-tert-butyltriazol-4-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 149429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).