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Molecule
4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene
CAS: 2503-56-2 · C6H6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2503-56-2
- Molecular Formula
- C6H6N4O
- Molecular Mass
- 150.14 g/mol
Identifiers
CAS Registry Number
2503-56-2
SMILES
Cc1cc(O)n2ncnc2n1
InChI Key
ZUIVNYGZFPOXFW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
Names and Synonyms
- 4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene Systematic Name
- [1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl- Synonym
- s-Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl- Synonym
- 5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol Synonym
- 5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol Synonym
- 1,3,7-Triaza-4-hydroxy-6-methylindolizine Synonym
- 5-Methyl-7-hydroxy-1,3,4-triazaindolizine Synonym
- 7-Hydroxy-5-methyl-1,3,4-triazaindolizine Synonym
- 5-Methyl-7-hydroxy-1,2,4-triazolo[1,5-a]pyrimidine Synonym
- 7-Hydroxy-5-methyl-s-triazolo[1,5-a]pyrimidine Synonym
- 4-Hydroxy-6-methyl-1,2,4-triazolo[2,3-a]pyrimidine Synonym
- 5-Methyl-7-hydroxy-s-triazolo[1,5-a]pyrimidine Synonym
- 6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene Synonym
- TAI (sensitizer) Synonym
- TAI Synonym
- 4-Hydroxy-6-methyl-1,3,3a,7-tetraazaindene Synonym
- 4-Hydroxy-6-methyl-1,3,3a,7-tetrazaindene Synonym
- Stabilizer 583 Synonym
- 5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol Synonym
- NSC 32071 Synonym
- NSC 511493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.14 g/mol | CAS Common Chemistry |
| 150.14100000000002 g/mol | RDKit | |
| 150.141 g/mol | RDKit | |
| 151.149 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC(=NC2=NC=NN21)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUIVNYGZFPOXFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-229 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Hydroxy-6-methyl-1,3,3a,7-tetraazaindene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 63.31 Ų | RDKit |
| 68.98 Ų | chempirical lib | |
| LogP | 0.13831999999999983 | RDKit |
| 0.1383 | RDKit | |
| Molar Refractivity | 37.183800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 150.054160812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 150.14 g/mol. Edit any field — others recompute live.
