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1-Hydroxy-7-Azabenzotriazole
CAS: 39968-33-7 | C5H4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39968-33-7
Molecular Formula:
C5H4N4O
Molecular Weight:
136.11399999999998 g/mol
Names and Synonyms:
1-Hydroxy-7-Azabenzotriazole
3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-
3-Hydroxy-3H-1,2,3-triazolo[4,5-b]pyridine
1-Hydroxy-1H-v-triazolo[4,5-b]pyridine
1-Hydroxy-7-azabenzotriazole
7-Aza-1-hydroxybenzotriazole
HOAt
[1,2,3]Triazolo[4,5-b]pyridin-3-ol
1-Hydroxyl-7-azabenzotriazole
3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol
N-Hydroxy-7-azabenzotriazole
3-Hydroxytriazolo[4,5-b]pyridine
Identifiers:
SMILES:
On1nnc2cccnc21
InChI:
InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.11 g/mol | Legacy Database |
| density | 1.60 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Hydroxy-7-azabenzotriazole None | Legacy Database |
| cas-canonical-smile | ON1N=NC=2C=CC=NC21 None | Legacy Database |
| cas-density | 1.603 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H None | Legacy Database |
| cas-inchi-key | InChIKey=FPIRBHDGWMWJEP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215-217 °C None | Legacy Database |
| cas-name | HOAt None | Legacy Database |
| wikipedia-name | 1-Hydroxy-7-azabenzotriazole None | Legacy Database |
| LogP | 0.06359999999999982 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.11399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.038510748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.5075 | RDKit |
