benzotriazol-1-yl 4-hydroxybenzoate

C13H9N3O3 — CID 52945620

IUPACbenzotriazol-1-yl 4-hydroxybenzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(O)cc1
InChIInChI=1S/C13H9N3O3/c17-10-7-5-9(6-8-10)13(18)19-16-12-4-2-1-3-11(12)14-15-16/h1-8,17H
InChIKeyIVMNVFQCJASQBD-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.41
Rot. Bonds2

About benzotriazol-1-yl 4-hydroxybenzoate

benzotriazol-1-yl 4-hydroxybenzoate (PubChem CID 52945620) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is benzotriazol-1-yl 4-hydroxybenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-hydroxybenzoate
PubChem CID52945620
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Namebenzotriazol-1-yl 4-hydroxybenzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(O)cc1
InChIInChI=1S/C13H9N3O3/c17-10-7-5-9(6-8-10)13(18)19-16-12-4-2-1-3-11(12)14-15-16/h1-8,17H
InChIKeyIVMNVFQCJASQBD-UHFFFAOYSA-N
XLogP1.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

1-(Benzoyloxy)-1H-1,2,3-benzotriazole
CID 555244
1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
Benzotriazol-1-yl 3,4,5-trihydroxybenzoate
CID 136002521
Benzotriazol-1-yl-(4-hydroxyphenyl)methanone
CID 3708210
Benzotriazol-1-yl 3,5-dihydroxybenzoate
CID 51041597
(6-Methoxybenzotriazol-1-yl) 4-hydroxybenzoate
CID 51041599
(6-Methoxybenzotriazol-1-yl) 4-methoxybenzoate
CID 52942523
Ethanone, 1-(3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl)-
CID 158568
3-Benzotriazol-2-yl-4-hydroxybenzoic acid
CID 13000698
2-(5-Carboxy-2,4-dihydroxyphenyl) benzotriazole
CID 118542719
1H-Benzotriazole-4-hydroxybenzoic acid (1/1)
CID 139086172
1H-Benzo[d][1,2,3]triazol-1-yl 4-(trifluoromethoxy)benzoate
CID 154725076

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-hydroxybenzoate?
The IUPAC name of benzotriazol-1-yl 4-hydroxybenzoate (CID 52945620) is benzotriazol-1-yl 4-hydroxybenzoate.
What is the SMILES notation for benzotriazol-1-yl 4-hydroxybenzoate?
The canonical SMILES for benzotriazol-1-yl 4-hydroxybenzoate is O=C(On1nnc2ccccc21)c1ccc(O)cc1.
What is the InChIKey of benzotriazol-1-yl 4-hydroxybenzoate?
The InChIKey is IVMNVFQCJASQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-10-7-5-9(6-8-10)13(18)19-16-12-4-2-1-3-11(12)14-15-16/h1-8,17H.
What are the key properties of benzotriazol-1-yl 4-hydroxybenzoate?
benzotriazol-1-yl 4-hydroxybenzoate has a molecular weight of 255.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-hydroxybenzoate is sourced from PubChem (CID 52945620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).