3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid

C11H11N3O3 — CID 18613063

IUPAC3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nncc2CCO)c1
InChIInChI=1S/C11H11N3O3/c15-5-4-10-7-12-13-14(10)9-3-1-2-8(6-9)11(16)17/h1-3,6-7,15H,4-5H2,(H,16,17)
InChIKeyLBCKLXGVOHYRHJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.50
Rot. Bonds4

About 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid

3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid (PubChem CID 18613063) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid
PubChem CID18613063
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nncc2CCO)c1
InChIInChI=1S/C11H11N3O3/c15-5-4-10-7-12-13-14(10)9-3-1-2-8(6-9)11(16)17/h1-3,6-7,15H,4-5H2,(H,16,17)
InChIKeyLBCKLXGVOHYRHJ-UHFFFAOYSA-N
XLogP0.50
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid (CID 18613063) is 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nncc2CCO)c1.
What is the InChIKey of 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid?
The InChIKey is LBCKLXGVOHYRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-5-4-10-7-12-13-14(10)9-3-1-2-8(6-9)11(16)17/h1-3,6-7,15H,4-5H2,(H,16,17).
What are the key properties of 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid?
3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-hydroxyethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 18613063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).