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6085-94-5

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Basic Information
CAS No.: 6085-94-5
Name: 1-BENZYL-1,2,4-TRIAZOLE
Article Data: 22
Molecular Structure:
Molecular Structure of 6085-94-5 (1-BENZYL-1,2,4-TRIAZOLE)
Formula: C9H9N3
Molecular Weight: 159.191
Synonyms: 1H-1,2,4-Triazole,1-benzyl- (7CI,8CI);1-(Phenylmethyl)-1H-1,2,4-triazole;1-Benzyl-1,2,4-triazole;1-Benzyl-1H-1,2,4-triazole;1-Benzyl-s-triazole;N-Benzyl-1,2,4-triazole;
Density: 1.13 g/cm3
Boiling Point: 321.6 °C at 760 mmHg
Flash Point: 148.3 °C
PSA: 30.71000
LogP: 1.32640
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Specification

The 1H-1,2,4-Triazole,1-(phenylmethyl)-, with the CAS registry number 6085-94-5, is also known as N-Benzyl-1,2,4-triazole. This chemical's molecular formula is C9H9N3 and molecular weight is 159.19. What's more, its systematic name is 1-benzyl-1,2,4-triazole. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Reproductive Effect.

Physical properties of 1H-1,2,4-Triazole,1-(phenylmethyl)- are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.12; (6)ACD/BCF (pH 7.4): 4.14; (7)ACD/KOC (pH 5.5): 95.77; (8)ACD/KOC (pH 7.4): 96.14; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 48.98 cm3; (15)Molar Volume: 140.5 cm3; (16)Polarizability: 19.41×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 148.3 °C; (20)Enthalpy of Vaporization: 56.34 kJ/mol; (21)Boiling Point: 321.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000294 mmHg at 25°C.

Preparation of 1H-1,2,4-Triazole,1-(phenylmethyl)-: this chemical can be prepared by 1H-[1,2,4]triazole and bromomethyl-benzene at the ambient temperature. This reaction will need reagent Na and solvent ethanol. The yield is about 48%.

1H-1,2,4-Triazole,1-(phenylmethyl)- can be prepared by 1H-[1,2,4]triazole and bromomethyl-benzene at the ambient temperature

Uses of 1H-1,2,4-Triazole,1-(phenylmethyl)-: it can be used to produce (2-benzyl-2H-[1,2,4]triazol-3-yl)-furan-2-yl-methanone at the ambient temperature. It will need reagent triethylamine and solvent acetonitrile with the reaction time of 15 hours. The yield is about 56%.

1H-1,2,4-Triazole,1-(phenylmethyl)- can be used to produce (2-benzyl-2H-[1,2,4]triazol-3-yl)-furan-2-yl-methanone at the ambient temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CN2C=NC=N2
(2)InChI: InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
(3)InChIKey: BNWQEHYYXTVKOF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 720mg/kg (720mg/kg) BEHAVIORAL: ANTICONVULSANT

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Archives Internationales de Pharmacodynamie et de Therapie. Vol. 121, Pg. 443, 1959.