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The 1H-1,2,4-Triazole-3-methanol,5-amino-, with the CAS registry number 27277-03-8, has the systematic name of (5-amino-1H-1,2,4-triazol-3-yl)methanol. It is a kind of irritant chemcial. And the molecular formula of the chemical is C3H6N4O.
The characteristics of 1H-1,2,4-Triazole-3-methanol,5-amino- are as followings: (1)ACD/LogP: -1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.5; (6)ACD/KOC (pH 7.4): 2.54; (7)#H bond acceptors: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.18 Å2; (11)Index of Refraction: 1.712; (12)Molar Refractivity: 27.55 cm3; (13)Molar Volume: 70.2 cm3; (14)Polarizability: 10.92×10-24cm3; (15)Surface Tension: 123.9 dyne/cm; (16)Density: 1.623 g/cm3; (17)Flash Point: 232.8 °C; (18)Enthalpy of Vaporization: 76.09 kJ/mol; (19)Boiling Point: 461.3 °C at 760 mmHg; (20)Vapour Pressure: 2.62E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCc1nc(nn1)N
(2)InChI: InChI=1/C3H6N4O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H3,4,5,6,7)
(3)InChIKey: WQWSMVWRGAFPJX-UHFFFAOYAL