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CAS No.: | 289710-96-9 |
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Name: | 5-(3-Methoxyphenyl)-4H-1,2,4-triazol-3-amine |
Article Data: | 3 |
Molecular Structure: | |
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Formula: | C9H10N4O |
Molecular Weight: | 190.205 |
Synonyms: | 1H-1,2,4-Triazol-3-amine,5-(3-methoxyphenyl)- (9CI); |
Density: | 1.304 g/cm3 |
Boiling Point: | 454.4 °C at 760 mmHg |
Flash Point: | 228.6 °C |
PSA: | 77.55000 |
LogP: | 0.99260 |
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The 5-(3-Methoxyphenyl)-4H-1,2,4-triazol-3-amine, with the CAS registry number 289710-96-9, is also known as 4H-1,2,4-Triazol-3-amine, 5-(3-methoxyphenyl)-. This chemical's molecular formula is C9H10N4O and molecular weight is 190.20. Its systematic name is called 5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-amine.
Physical properties of 5-(3-Methoxyphenyl)-4H-1,2,4-triazol-3-amine: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.28; (6)ACD/BCF (pH 7.4): 6.38; (7)ACD/KOC (pH 5.5): 128.99; (8)ACD/KOC (pH 7.4): 130.95; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.637; (13)Molar Refractivity: 52.37 cm3; (14)Molar Volume: 145.7 cm3; (15)Surface Tension: 63.2 dyne/cm; (16)Density: 1.304 g/cm3; (17)Flash Point: 228.6 °C; (18)Enthalpy of Vaporization: 71.39 kJ/mol; (19)Boiling Point: 454.4 °C at 760 mmHg; (20)Vapour Pressure: 1.92E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c(nnc1c2cc(OC)ccc2)N
(2)InChI: InChI=1/C9H10N4O/c1-14-7-4-2-3-6(5-7)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
(3)InChIKey: WTMPUXCDDIAQHR-UHFFFAOYAA