3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one

C11H10N4O3 — CID 152817740

IUPAC3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one
SMILESO=C1CC(CCc2ccc3c(c2)nnn3O)=NO1
InChIInChI=1S/C11H10N4O3/c16-11-6-8(13-18-11)3-1-7-2-4-10-9(5-7)12-14-15(10)17/h2,4-5,17H,1,3,6H2
InChIKeySSXAVDZNNRACMV-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.90
Rot. Bonds3

About 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one

3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one (PubChem CID 152817740) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one
PubChem CID152817740
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one
SMILESO=C1CC(CCc2ccc3c(c2)nnn3O)=NO1
InChIInChI=1S/C11H10N4O3/c16-11-6-8(13-18-11)3-1-7-2-4-10-9(5-7)12-14-15(10)17/h2,4-5,17H,1,3,6H2
InChIKeySSXAVDZNNRACMV-UHFFFAOYSA-N
XLogP0.90
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-(imidazol-1-ylmethyl)benzotriazole
CID 14990938
potassium 1-hydroxybenzotriazole-5-sulfonate
CID 157234780
[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine
CID 21254395
2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde
CID 83881427
1-hydroxy-N-(2H-tetrazol-5-ylmethyl)benzotriazol-5-amine
CID 122608290
5-ethyl-1-methylbenzotriazole
CID 20678691
1-hydroxybenzotriazole;1-hydroxypyridin-2-one
CID 70183009
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
N-cyclopropyl-1-ethyl-N-[(4-ethylphenyl)methyl]benzotriazole-5-carboxamide
CID 86925513
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide
CID 155945933
2-[3-hydroxy-1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 154746567
3-(4-ethylphenyl)-4H-1,2-oxazol-5-one
CID 130170876

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one (CID 152817740) is 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one is O=C1CC(CCc2ccc3c(c2)nnn3O)=NO1.
What is the InChIKey of 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one?
The InChIKey is SSXAVDZNNRACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-11-6-8(13-18-11)3-1-7-2-4-10-9(5-7)12-14-15(10)17/h2,4-5,17H,1,3,6H2.
What are the key properties of 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one?
3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one has a molecular weight of 246.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 152817740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).