3-Phenyl-1H-1,2,4-triazol-5-amine

The N-benzamido guanidine (4.76 g, 26.7 mmol) obtained in Step 3 - 1 was added to 40 mL of water and heated under reflux at 110 ° C. for 6 hours. After completion of the reaction, the reaction solution was distilled off under reduced pressure to obtain 3-phenyl-1H-1, 2, 4-triazole-5-amine (3.0 g, 18.7 mmol, yield 70.1percent)General procedure: A suspension of thiourea (1) (0.076 g, 1 mmol), hydrazides 3a-j (1 mmol), dimethyl sulfate (2) (0.063 g, 0.5 mmol) and potassium carbonate (0.069 g, 0.5 mmol) in 4 mL water was heated at 50 C for 15-20 h. The reaction progress was checked with TLC. The mixture was cooled in an ice bath in order to increase in total precipitation. The solid was fltered of, washed with cold water and ethanol, and dried in an oven at 60 C without need for further purifcation. 3(5)-Phenyl-1H-1, 2, 4-triazol-5(3)-amine (4a): White solid; FTIR (KBr) nu: 3415, 2981, 2364, 1643, 1551, 1364, 1290, 1142, 694 cm-1; 1H NMR (400 MHz, DMSO-d6) delta: 11.86 (1H, br, NH), 7.91-7.78 (2H, m, H-2, 6), 7.53-7.25 (3H, m, H-3, 4, 5), 6.80 (2H, br, NH2) ppm; 13C NMR (100 MHz, DMSO-d6) delta: 161.6, 163.6 (C-3, C-5), 132.2 (C-1), 128.4 (C-3, 5), 128.0 (C-4), 127.1 (C-2, 6) ppm. Anal. Calcd for C8H8N4: C 59.99, H 5.03, N 34.98; found: C 60.02, H 5.04, N 34.94.

Molecular Weight:160.18
XLogP3:1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:160.074896272
Monoisotopic Mass:160.074896272
Topological Polar Surface Area:67.6
Heavy Atom Count:12
Complexity:144
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes