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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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).