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Molecule
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 Mass
- 136.11 g/mol
Identifiers
CAS Registry Number
39968-33-7
SMILES
On1nnc2cccnc21
InChI Key
FPIRBHDGWMWJEP-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H
Names and Synonyms
- 1-Hydroxy-7-Azabenzotriazole Synonym
- 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy- Synonym
- 3-Hydroxy-3H-1,2,3-triazolo[4,5-b]pyridine Synonym
- 1-Hydroxy-1H-v-triazolo[4,5-b]pyridine Synonym
- 1-Hydroxy-7-azabenzotriazole Synonym
- 7-Aza-1-hydroxybenzotriazole Synonym
- HOAt Synonym
- [1,2,3]Triazolo[4,5-b]pyridin-3-ol Synonym
- 1-Hydroxyl-7-azabenzotriazole Synonym
- 3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol Synonym
- N-Hydroxy-7-azabenzotriazole Synonym
- 3-Hydroxytriazolo[4,5-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.11399999999998 g/mol | RDKit | |
| 136.114 g/mol | RDKit | |
| 137.122 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.603 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Hydroxy-7-azabenzotriazole | CAS Common Chemistry |
| Canonical SMILES | ON1N=NC=2C=CC=NC21 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=FPIRBHDGWMWJEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C | CAS Common Chemistry |
| Name | HOAt | CAS Common Chemistry |
| 1-Hydroxy-7-azabenzotriazole | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.83 Ų | RDKit |
| 69.31 Ų | chempirical lib | |
| LogP | 0.06359999999999982 | RDKit |
| 0.0636 | RDKit | |
| Molar Refractivity | 32.5075 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.038510748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 136.11 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O.
