3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid

C15H19N3O2 — CID 162649266

IUPAC3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cn(CCC(=O)O)nn2)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-6-4-11(5-7-12)13-10-18(17-16-13)9-8-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyIVWDHXFZSVWFRH-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.72
Rot. Bonds4

About 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid

3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid (PubChem CID 162649266) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid
PubChem CID162649266
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cn(CCC(=O)O)nn2)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-6-4-11(5-7-12)13-10-18(17-16-13)9-8-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyIVWDHXFZSVWFRH-UHFFFAOYSA-N
XLogP2.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid (CID 162649266) is 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid is CC(C)(C)c1ccc(-c2cn(CCC(=O)O)nn2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid?
The InChIKey is IVWDHXFZSVWFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)12-6-4-11(5-7-12)13-10-18(17-16-13)9-8-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid?
3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)triazol-1-yl]propanoic acid is sourced from PubChem (CID 162649266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).