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Basic Information
CAS No.: 80240-40-0
Name: 4-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
Article Data: 4
Molecular Structure:
Molecular Structure of 80240-40-0 (4-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one)
Formula: C8H6FN3O
Molecular Weight: 179.154
Synonyms: 4-(4-Fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;
Density: 1.437 g/cm3
PSA: 50.68000
LogP: 0.69970
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Specification

The CAS registry number of 4-(4-Fluorophenyl)-2H-1,2,4-triazol-3(4H)-one is 80240-40-0. This chemical's molecular formula is C8H6FN3O and molecular weight is 179.1511. What's more, its systematic name is called 4-(4-Fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one.

Physical properties about 4-(4-Fluorophenyl)-2H-1,2,4-triazol-3(4H)-one: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28; (8)ACD/KOC (pH 7.4): 28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.7 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 45.099 cm3; (15)Molar Volume: 124.703 cm3; (16)Surface Tension: 50.921 dyne/cm; (17)Density: 1.437 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N\N=C/N2c1ccc(F)cc1
(2) InChI: InChI=1/C8H6FN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
(3) InChIKey: JHPNUFYUIFSEPU-UHFFFAOYAQ