CAS No.27277-03-8,(5-Amino-1H-[1,2,4]triazol-3-yl)-methanol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27277-03-8
Name:	(5-Amino-1H-[1,2,4]triazol-3-yl)-methanol
Article Data:	8

Formula:	C₃H₆N₄O
Molecular Weight:	114.1059
Synonyms:	s-Triazole-3-methanol,5-amino- (8CI);(5-Amino-1H-[1,2,4]triazol-3-yl)methanol;3-Amino-5-hydroxymethyl-1,2,4-triazole;NSC 513582;(5-amino-1H-1,2,4-triazol-3-yl)methanol;1H-1,2,4-triazole-3-methanol, 5-amino-;
Density:	1.623 g/cm³
Boiling Point:	461.3 °C at 760 mmHg
Flash Point:	232.8 °C
Hazard Symbols:	Xi
PSA:	87.82000
LogP:	-0.53960

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Specification

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