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Name
4-METHYL-3-[(1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO]-4H-1,2,4-TRIAZOLE
- EINECS
- CAS No. 177653-76-8
- Density 1.68 g/cm3
- Solubility
- Melting Point
- Formula C7H8N6O2S
- Boiling Point 553.7 °C at 760 mmHg
- Molecular Weight 240.24
- Flash Point 288.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms NSC 631156;
- PSA 119.65000
- LogP 1.13120
4H-1,2,4-Triazole,4-methyl-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- Specification
This chemical is called 4H-1,2,4-Triazole,4-methyl-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-, and its systematic name is 4-Methyl-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-4H-1,2,4-triazole. With the molecular formula of C7H8N6O2S, its molecular weight is 240.24. The CAS registry number of the chemical is 177653-76-8.
Other characteristics of 4H-1,2,4-Triazole,4-methyl-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- can be summarised as followings: (1)ACD/LogP: 0.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 119.65 Å2; (7)Index of Refraction: 1.784; (8)Molar Refractivity: 59.87 cm3; (9)Molar Volume: 142.1 cm3; (10)Polarizability: 23.73×10-24cm3; (11)Surface Tension: 77.9 dyne/cm; (12)Density: 1.68 g/cm3; (13)Flash Point: 288.7 °C; (14)Enthalpy of Vaporization: 83.46 kJ/mol; (15)Boiling Point: 553.7 °C at 760 mmHg; (16)Vapour Pressure: 2.65E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c2ncn(c2Sc1nncn1C)C
2.InChI: InChI=1/C7H8N6O2S/c1-11-3-8-5(13(14)15)6(11)16-7-10-9-4-12(7)2/h3-4H,1-2H3
3.InChIKey: NMBDIMPYACLUDE-UHFFFAOYAV
4.Std. InChI: InChI=1S/C7H8N6O2S/c1-11-3-8-5(13(14)15)6(11)16-7-10-9-4-12(7)2/h3-4H,1-2H3
5.Std. InChIKey: NMBDIMPYACLUDE-UHFFFAOYSA-N
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