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| CAS No.: | 125306-83-4 |
|---|---|
| Name: | CAFENSTROLE |
| Molecular Structure: | |
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| Formula: | C16H22N4O3S |
| Molecular Weight: | 350.442 |
| Synonyms: | CH 900;Grachitor;Himeadow; |
| EINECS: | 200-528-9 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 115 °C |
| Boiling Point: | 525.4 °C at 760 mmHg |
| Flash Point: | 271.5 °C |
| PSA: | 93.54000 |
| LogP: | 3.42680 |
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Specification
The CAS registry number of 1H-1,2,4-Triazole-1-carboxamide,N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]- is 125306-83-4. In addition, the molecular formula is C16H22N4O3S and the molecular weight is 350.44. Its systematic name is N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-1H-1,2,4-triazole-1-carboxamide. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 1H-1,2,4-Triazole-1-carboxamide,N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]- are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 93.54 Å2; (7)Index of Refraction: 1.599; (8)Molar Refractivity: 94.88 cm3; (9)Molar Volume: 277.3 cm3; (10)Polarizability: 37.61 ×10-24cm3; (11)Surface Tension: 45.2 dyne/cm; (12)Density: 1.26 g/cm3; (13)Flash Point: 271.5 °C; (14)Enthalpy of Vaporization: 79.95 kJ/mol; (15)Boiling Point: 525.4 °C at 760 mmHg; (16)Vapour Pressure: 3.95E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ncn(n1)C(=O)N(CC)CC)c2c(cc(cc2C)C)C
(2)Std. InChI: InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
(3)Std. InChIKey: HFEJHAAIJZXXRE-UHFFFAOYSA-N