3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl- (135302-13-5)

The 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one with the CAS number 135302-13-5 is also called 3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl-. The IUPAC name is 3-methoxy-4-methyl-1H-1,2,4-triazol-5-one. Its molecular formula is C₄H₇N₃O₂. The classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

The properties of the 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one are: (1)ACD/LogP: -1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): -1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.32; (8)ACD/KOC (pH 7.4): 1.02; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.14 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 30.36 cm³; (15)Molar Volume: 90.4 cm³; (16)Polarizability: 12.03×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(\OC)=N/N1)C
(2)InChI: InChI=1/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
(3)InChIKey: AMHDHUVBOKXALL-UHFFFAOYAD