3-Cyano-1,2,4-triazole

The 3-Cyano-1,2,4-triazole is an organic compoundwith the formula C₃H₂N₄. The IUPAC name of this chemical is 1H-1,2,4-triazole-5-carbonitrile and the CAS registry number is 3641-10-9. What's more, the product's category is Miscellaneous. In addition, the formula weight is 94.07. Besides, this chemical is used as intermediates in organic synthesis.

The other characteristics of 3-Cyano-1,2,4-triazole can be summarized as: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.91; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.43; (8)ACD/KOC (pH 7.4): 1.68; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 20.84 cm³; (14)Molar Volume: 65 cm³; (15)Polarizability: 8.26×10^-24 cm³; (16)Surface Tension: 99.5 dyne/cm; (17)Enthalpy of Vaporization: 54 kJ/mol; (18)Vapour Pressure: 0.00115 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 94.027946; (21)MonoIsotopic Mass: 94.027946; (22)Topological Polar Surface Area: 65.4; (23)Complexity: 101.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1ncnn1
2. InChI:InChI=1/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7) 
3. InChIKey:GUQHFZFTGHNVDG-UHFFFAOYAG
4. Std. InChI:InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
5. Std. InChIKey:GUQHFZFTGHNVDG-UHFFFAOYSA-N