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Name |
3-(o-Ethylphenyl)-5-piperonyl-s-triazole |
EINECS | N/A |
CAS No. | 85303-87-3 | Density | 1.282 g/cm3 |
PSA | 60.03000 | LogP | 3.42980 |
Solubility | N/A | Melting Point |
N/A |
Formula | C17H15N3O2 | Boiling Point | 515.7 °C at 760 mmHg |
Molecular Weight | 293.325 | Flash Point | 182.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-1,2,4-Triazole, 5-(1,3-benzodioxol-5-yl)-3-(2-ethylphenyl)-;3-benzo[1,3]dioxol-5-yl-5-(2-ethylphenyl)-1H-1,2,4-triazole;1H-1,2,4-Triazole, 3-(1,3-benzodioxol-5-yl)-5-(2-ethylphenyl)-;5-(1,3-Benzodioxol-5-yl)-3-(2-ethylphenyl)-1H-1,2,4-triazole;s-Triazole, 3-(o-ethylphenyl)-5-piperonyl-; |
Article Data | 1 |
This chemical is called 3-(o-Ethylphenyl)-5-piperonyl-s-triazole, and its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2-ethylphenyl)-1H-1,2,4-triazole. With the molecular formula of C17H15N3O2, its molecular weight is 293.32. The CAS registry number of this chemical is 85303-87-3, and its classification code is Reproductive Effect.
Other characteristics of the 3-(o-Ethylphenyl)-5-piperonyl-s-triazole can be summarised as followings: (1)ACD/LogP: 5.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3741.93; (6)ACD/BCF (pH 7.4): 3682.44; (7)ACD/KOC (pH 5.5): 12563.98; (8)ACD/KOC (pH 7.4): 12364.22; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.17 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 81.76 cm3; (15)Molar Volume: 228.7 cm3; (16)Polarizability: 32.41×10-24cm3; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 182.4 °C; (20)Enthalpy of Vaporization: 78.77 kJ/mol; (21)Boiling Point: 515.7 °C at 760 mmHg; (22)Vapour Pressure: 9.6E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O1c2ccc(cc2OC1)c4nc(c3ccccc3CC)nn4
2.InChI: InChI=1/C17H15N3O2/c1-2-11-5-3-4-6-13(11)17-18-16(19-20-17)12-7-8-14-15(9-12)22-10-21-14/h3-9H,2,10H2,1H3,(H,18,19,20) 3.InChIKey: ANQNTFMVOLLZJK-UHFFFAOYAK