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74417-05-3

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Basic Information
CAS No.: 74417-05-3
Name: as-Triazine, 5-(p-ethylphenyl)-3-methoxy-
Molecular Structure:
Molecular Structure of 74417-05-3 (as-Triazine, 5-(p-ethylphenyl)-3-methoxy-)
Formula: C12H13N3O
Molecular Weight: 215.2511
Synonyms: as-Triazine, 5-(p-ethylphenyl)-3-methoxy-;5-(p-Ethylphenyl)-3-methoxy-1,2,4-triazine;1,2,4-Triazine, 5-(4-ethylphenyl)-3-methoxy-;5-(p-Ethylphenyl)-3-methoxy-as-triazine
Density: 1.125 g/cm3
Boiling Point: 375.3 °C at 760 mmHg
Flash Point: 136.6 °C
PSA: 47.90000
LogP: 2.10960
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Specification

This chemical is called 1,2,4-Triazine,5-(4-ethylphenyl)-3-methoxy-, and its systematic name is 5-(4-ethylphenyl)-3-methoxy-1,2,4-triazine. With the molecular formula of C12H13N3O, its molecular weight is 215.2511. The CAS registry number of this chemical is 74417-05-3. Additionally, its classification code is Drug / Therapeutic Agent.

Other characteristics of the 1,2,4-Triazine,5-(4-ethylphenyl)-3-methoxy- can be summarised as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 25.06; (6)ACD/BCF (pH 7.4): 25.07; (7)ACD/KOC (pH 5.5): 349.07; (8)ACD/KOC (pH 7.4): 349.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.9 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 61.34 cm3; (15)Molar Volume: 191.2 cm3; (16)Polarizability: 24.31×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.125 g/cm3; (19)Flash Point: 136.6 °C Enthalpy of Vaporization: 59.83 kJ/mol; (20)Boiling Point: 375.3 °C at 760 mmHg Vapour Pressure: 1.7E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: n1c(OC)nncc1c2ccc(cc2)CC
2.InChI: InChI=1/C12H13N3O/c1-3-9-4-6-10(7-5-9)11-8-13-15-12(14-11)16-2/h4-8H,3H2,1-2H3
3.InChIKey: PUNSCCWTMKPOQF-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 300mg/kg (300mg/kg)   Journal of Pharmaceutical Sciences. Vol. 69, Pg. 282, 1980.