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52553-11-4

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Basic Information
CAS No.: 52553-11-4
Name: 3,4-DIAMINO-6-METHYL-1,2,4-TRIAZIN-5(4H)-ONE
Article Data: 4
Molecular Structure:
Molecular Structure of 52553-11-4 (3,4-DIAMINO-6-METHYL-1,2,4-TRIAZIN-5(4H)-ONE)
Formula: C4H7N5O
Molecular Weight: 141.132
Synonyms: as-Triazin-5(4H)-one,3,4-diamino-6-methyl- (7CI);
Density: 1.79 g/cm3
Boiling Point: 282.9 °Cat760mmHg
Flash Point: 124.9 °C
PSA: 100.55000
LogP: -1.24600
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Specification

This chemical is called 1,2,4-Triazin-5(4H)-one,3,4-diamino-6-methyl-, and its systematic name is 3,4-diamino-6-methyl-1,2,4-triazin-5(4H)-one. With the molecular formula of C4H7N5O, its molecular weight is 141.13. The CAS registry number of this chemical is 52553-11-4.

Other characteristics of the 1,2,4-Triazin-5(4H)-one,3,4-diamino-6-methyl- can be summarised as followings: (1)ACD/LogP: -3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.19; (4)ACD/LogD (pH 7.4): -3.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.51 Å2; (13)Index of Refraction: 1.782; (14)Molar Refractivity: 32.98 cm3; (15)Molar Volume: 78.4 cm3; (16)Polarizability: 13.07×10-24cm3; (17)Surface Tension: 87.7 dyne/cm; (18)Density: 1.79 g/cm3; (19)Flash Point: 124.9 °C; (20)Enthalpy of Vaporization: 52.18 kJ/mol; (21)Boiling Point: 282.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00327 mmHg at 25°C.

You can still convert the following datas into molecular structure:  
1.SMILES: O=C/1N(N)/C(=N\N=C\1C)N
2.InChI: InChI=1/C4H7N5O/c1-2-3(10)9(6)4(5)8-7-2/h6H2,1H3,(H2,5,8)
3.InChIKey: YIUAPQXIGBLZGS-UHFFFAOYAA