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4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene
CAS: 2503-56-2 | C6H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2503-56-2
Molecular Formula:
C6H6N4O
Molecular Mass:
150.14 g/mol
Names and Synonyms:
4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene
[1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-
s-Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-
5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol
1,3,7-Triaza-4-hydroxy-6-methylindolizine
5-Methyl-7-hydroxy-1,3,4-triazaindolizine
7-Hydroxy-5-methyl-1,3,4-triazaindolizine
5-Methyl-7-hydroxy-1,2,4-triazolo[1,5-a]pyrimidine
7-Hydroxy-5-methyl-s-triazolo[1,5-a]pyrimidine
4-Hydroxy-6-methyl-1,2,4-triazolo[2,3-a]pyrimidine
5-Methyl-7-hydroxy-s-triazolo[1,5-a]pyrimidine
6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene
TAI (sensitizer)
TAI
4-Hydroxy-6-methyl-1,3,3a,7-tetraazaindene
4-Hydroxy-6-methyl-1,3,3a,7-tetrazaindene
Stabilizer 583
5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
NSC 32071
NSC 511493
Identifiers:
SMILES:
Cc1cc(O)n2ncnc2n1
InChI:
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
Key Properties
Melting Point
227-229 °C @ Solvent: Ethanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.14 g/mol | CAS Common Chemistry |
| 150.14100000000002 g/mol | RDKit | |
| 150.054160812 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.31 Ų | RDKit |
| LogP | 0.13831999999999983 | RDKit |
| Molar Refractivity | 37.183800000000005 | RDKit |
