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Basic Information
CAS No.: 7411-18-9
Name: 3-METHYLTHIO-4H-1,2,4-TRIAZOLE
Molecular Structure:
Molecular Structure of 7411-18-9 (3-METHYLTHIO-4H-1,2,4-TRIAZOLE)
Formula: C3H5N3S
Molecular Weight: 115.159
Synonyms: 1H-1,2,4-Triazole,3-(methylthio)- (9CI);s-Triazole, 3-(methylthio)- (6CI,7CI,8CI);3-(Methylthio)-1,2,4-triazole;3-(Methylthio)-1H-[1,2,4]-triazole;5-(Methylthio)-1H-1,2,4-triazole;
Density: 1.35 g/cm3
Melting Point: 102-104 °C
Boiling Point: 293.6 °C at 760 mmHg
Flash Point: 131.4 °C
Hazard Symbols: Xi
PSA: 66.87000
LogP: 0.52660
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Specification

This chemical is called 1H-1,2,4-Triazole,5-(methylthio)-, and its systematic name is 5-(Methylsulfanyl)-1H-1,2,4-triazole. With the molecular formula of C3H5N3S, its molecular weight is 115.16. The CAS registry number of this chemical is 7411-18-9. Additionally, its product category is Thiol.

Other characteristics of the 1H-1,2,4-Triazole,5-(methylthio)- can be summarised as followings: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.71; (8)ACD/KOC (pH 7.4): 34.29; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.01 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 28.91 cm3; (15)Molar Volume: 85.2 cm3; (16)Polarizability: 11.46×10-24cm3; (17)Surface Tension: 72.1 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 131.4 °C; (20)Enthalpy of Vaporization: 53.32 kJ/mol; (21)Boiling Point: 293.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00171 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: S(c1ncnn1)C
2.InChI: InChI=1/C3H5N3S/c1-7-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
3.InChIKey: QBQOOUMQVKQIQH-UHFFFAOYAO