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Cas Database |
| Name |
2-Cumyl-5phenyltrazole |
EINECS | N/A |
| CAS No. | 114601-31-9 | Density | 1.743 g/cm3 |
| PSA | 88.87000 | LogP | -1.30532 |
| Solubility | N/A | Melting Point |
48-50oC |
| Formula | C6H4N6O | Boiling Point | 415.285 °C at 760 mmHg |
| Molecular Weight | 176.137 | Flash Point | 204.958 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile; |
Article Data | 3 |
2-Cumyl-5phenyltrazole Synthetic route
- 85622-93-1
temozolomide
- 114601-31-9
cyanotemozolomide
| Conditions | Yield |
|---|---|
| With thionyl chloride In N,N-dimethyl-formamide at 60℃; | 78% |
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 25℃; for 24h; | 52% |
- 196806-16-3
5-amino-1-(N-methylcarbamoyl)imidazole-4-carbonitrile
- 114601-31-9
cyanotemozolomide
| Conditions | Yield |
|---|---|
| With acetic acid; sodium nitrite In water at 0℃; for 1.5h; | 23 % Chromat. |
- 114601-31-9
cyanotemozolomide
| Conditions | Yield |
|---|---|
| In dimethylsulfoxide-d6 for 0.5h; daylight; | 46 % Spectr. |
- 1025840-09-8
C17H18N6O3
- 114601-31-9
cyanotemozolomide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 2.05 g / TFA / acetic acid; methanol / 5 h / 20 °C 2: 46 percent Spectr. / dimethylsulfoxide-d6 / 0.5 h / daylight View Scheme |
- 114601-31-9
cyanotemozolomide
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 32 - 35℃; for 3h; | 89.3% |
| With hydrogenchloride at 60℃; for 2h; | 65% |
2-Cumyl-5phenyltrazole Specification
The 2-Cumyl-5phenyltrazole, with the CAS registry number 114601-31-9, is also known as Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carbonitrile, 3,4-dihydro-3-methyl-4-oxo-. This chemical's molecular formula is C6H4N6O and molecular weight is 176.1356. Its systematic name is called 3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile.
Physical properties of 2-Cumyl-5phenyltrazole: (1)ACD/LogP: -1.10; (2)ACD/LogD (pH 5.5): -2; (3)ACD/LogD (pH 7.4): -2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3; (7)ACD/KOC (pH 7.4): 3; (8)#H bond acceptors: 7; (9)Index of Refraction: 1.84; (10)Molar Refractivity: 44.75 cm3; (11)Molar Volume: 101.04 cm3; (12)Surface Tension: 87.76 dyne/cm; (13)Density: 1.743 g/cm3; (14)Flash Point: 204.958 °C; (15)Enthalpy of Vaporization: 66.835 kJ/mol; (16)Boiling Point: 415.285 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c(=O)n2cnc(c2nn1)C#N
(2)InChI: InChI=1/C6H4N6O/c1-11-6(13)12-3-8-4(2-7)5(12)9-10-11/h3H,1H3
(3)InChIKey: VVSHZIRQNZADET-UHFFFAOYAK
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