2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid

C12H15N3O2 — CID 83895523

IUPAC2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2nnn(C(C)C)c12
InChIInChI=1S/C12H15N3O2/c1-7(2)15-11-9(8(3)12(16)17)5-4-6-10(11)13-14-15/h4-8H,1-3H3,(H,16,17)
InChIKeyXJPCOOYFTIPEJS-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.20
Rot. Bonds3

About 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid

2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid (PubChem CID 83895523) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid
PubChem CID83895523
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2nnn(C(C)C)c12
InChIInChI=1S/C12H15N3O2/c1-7(2)15-11-9(8(3)12(16)17)5-4-6-10(11)13-14-15/h4-8H,1-3H3,(H,16,17)
InChIKeyXJPCOOYFTIPEJS-UHFFFAOYSA-N
XLogP2.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid (CID 83895523) is 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid is CC(C(=O)O)c1cccc2nnn(C(C)C)c12.
What is the InChIKey of 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid?
The InChIKey is XJPCOOYFTIPEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7(2)15-11-9(8(3)12(16)17)5-4-6-10(11)13-14-15/h4-8H,1-3H3,(H,16,17).
What are the key properties of 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid?
2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid is sourced from PubChem (CID 83895523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).