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14544-45-7

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Basic Information
CAS No.: 14544-45-7
Name: 1H-1,2,3-TRIAZOLE, 5-NITRO-
Article Data: 6
Molecular Structure:
Molecular Structure of 14544-45-7 (1H-1,2,3-TRIAZOLE, 5-NITRO-)
Formula: C2H2N4O2
Molecular Weight: 114.063
Synonyms: 1H-1,2,3-Triazole,4-nitro- (9CI);v-Triazole, 4-nitro- (8CI);4-Nitro-1H-1,2,3-triazole;NSC127452;Nitro-1,2,3-triazole;4-Nitro-1,2,3-triazole;
Density: 1.727 g/cm3
Melting Point: 161-162℃
Boiling Point: 356.1 °C at 760 mmHg
Flash Point: 169.2 °C
PSA: 87.39000
LogP: 0.23610
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Specification

The 1H-1,2,3-triazole,5-nitro-, with the CAS registry number 14544-45-7, is also known as 1H-1,2,3-triazole, 4-nitro-. This chemical's molecular formula is C2H2N4O2 and molecular weight is 114.06. What's more, its systematic name is 4-nitro-2H-1,2,3-triazole.

Physical properties of 1H-1,2,3-triazole,5-nitro- are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -1.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 76.53 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 23.41 cm3; (15)Molar Volume: 66 cm3; (16)Polarizability: 9.28×10-24 cm3; (17)Surface Tension: 103.5 dyne/cm; (18)Density: 1.727 g/cm3; (19)Flash Point: 169.2 °C; (20)Enthalpy of Vaporization: 57.76 kJ/mol; (21)Boiling Point: 356.1 °C at 760 mmHg; (22)Vapour Pressure: 6.13E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [O-][N+](=O)c1nnnc1
(2)InChI: InChI=1/C2H2N4O2/c7-6(8)2-1-3-5-4-2/h1H,(H,3,4,5)
(3)InChIKey: YXFWFUSVDJIVIV-UHFFFAOYAV