3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid

C12H15N3O3 — CID 175838680

IUPAC3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCO
InChIInChI=1S/C12H15N3O3/c1-8-9(3-5-11(17)18)2-4-10-12(8)13-14-15(10)6-7-16/h2,4,16H,3,5-7H2,1H3,(H,17,18)
InChIKeyKLENLMHGRFHLEU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.75
Rot. Bonds5

About 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175838680) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175838680
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCO
InChIInChI=1S/C12H15N3O3/c1-8-9(3-5-11(17)18)2-4-10-12(8)13-14-15(10)6-7-16/h2,4,16H,3,5-7H2,1H3,(H,17,18)
InChIKeyKLENLMHGRFHLEU-UHFFFAOYSA-N
XLogP0.75
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid (CID 175838680) is 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CCO.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is KLENLMHGRFHLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-9(3-5-11(17)18)2-4-10-12(8)13-14-15(10)6-7-16/h2,4,16H,3,5-7H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175838680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).