4019-43-6 ((3H-1,2,4-Triazole-3,5(4H)-dione)

快速询单

结构式：

3H-1,2,4-Triazole-3,5(4H)-dioneMOL文件

CAS号：

4019-43-6

英文名称：

3H-1,2,4-Triazole-3,5(4H)-dione

分子式：

C₂HN₃O₂

分子量：

99.0482394695282

3H-1,2,4-Triazole-3,5(4H)-dione(4019-43-6)名称与标识符

名称

英文别名：

3H-1,2,4-Triazole-3,5(4H)-dione;1,2,4-triazole-3,5-dione;1,2,4-Triazoline-3,5-dione;D1-1,2,4-Triazoline-3,5-dione;5-hydroxy-1,2,4-triazol-3-one;DTXSID00459695;4019-43-6;

标识符

InChIKey：

IICQXOJPUDICND-UHFFFAOYSA-N

Inchi：

1S/C2HN3O2/c6-1-3-2(7)5-4-1/h(H,3,6,7)

SMILES：

O=C1N=NC(N1)=O

3H-1,2,4-Triazole-3,5(4H)-dione(4019-43-6)物化性质

实验特性

PSA : 70.89

计算特性

精确分子量 : 99.00693
氢键供体数量 : 1
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 99.006876283g/mol
重原子数量 : 7
复杂度 : 133
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0
拓扑分子极性表面积 : 70.9Å²

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