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1H-1,2,4-Triazol-5-amine,3-(3-pyridinyl)- (35607-27-3)

Identification
Name:1H-1,2,4-Triazol-5-amine,3-(3-pyridinyl)-
Synonyms:1H-1,2,4-Triazol-3-amine,5-(3-pyridinyl)- (9CI);Pyridine, 3-(5-amino-s-triazol-3-yl)- (8CI);3-(3-Pyridyl)-5-amino-1,2,4-triazole;3-Amino-5-(3-pyridyl)-1,2,4-triazole;
CAS:35607-27-3
Molecular Formula: C7H7N5
Molecular Weight: 161.16
InChI: InChI=1/C7H7N5/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H3,8,10,11,12)
Molecular Structure: (C7H7N5) 1H-1,2,4-Triazol-3-amine,5-(3-pyridinyl)- (9CI);Pyridine, 3-(5-amino-s-triazol-3-yl)- (8CI);3-(3-Pyr...
Properties
Melting Point: 224-225 ºC
Flash Point: 266.7°C
Boiling Point: 465.9°Cat760mmHg
Density:1.401
Refractive index:1.686
Specification:

The 5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-amine, with the cas registry number 35607-27-3, has the systematic name of 5-(pyridin-3-yl)-1H-1,2,4-triazol-3-amine. And the molecular formula of the chemical is C7H7N5.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.58; (8)ACD/KOC (pH 7.4): 27.75; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.84 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 43.78 cm3; (15)Molar Volume: 114.9 cm3; (16)Polarizability: 17.35×10-24cm3; (17)Surface Tension: 84.3 dyne/cm; (18)Density: 1.401 g/cm3; (19)Flash Point: 266.7 °C; (20)Enthalpy of Vaporization: 72.76 kJ/mol; (21)Boiling Point: 465.9 °C at 760 mmHg; (22)Vapour Pressure: 7.39E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1cccc(c1)c2nc(nn2)N
(2)InChI: InChI=1/C7H7N5/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H3,8,10,11,12)
(3)InChIKey: USTVEFNDQUIZNC-UHFFFAOYAK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous > 300mg/kg (300mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Yakugaku Zasshi. Journal of Pharmacy. Vol. 92, Pg. 471, 1972.
 

Flash Point: 266.7°C
Safety Data
 

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