The dipharmacophore compound 3‐cyclopropyl‐5‐(3‐methyl‐[1,2,4]triazolo[4,3‐a]pyridin‐7‐yl)‐1,2,4‐oxadiazole, C₁₂H₁₁N₅O, was studied on the assumption of its potential biological activity. Two polymorphic forms differ in both their molecular and crystal structures. The monoclinic polymorphic form was crystallized from more volatile solvents and contains a conformer with a higher relative energy. The basic molecule forms an abundance of interactions with relatively close energies. The orthorhombic polymorph was crystallized very slowly from isoamyl alcohol and contains a conformer with a much lower energy. The basic molecule forms two strong interactions and a large number of weak interactions. Stacking interactions of the `head‐to‐head' type in the monoclinic structure and of the `head‐to‐tail' type in the orthorhombic structure proved to be the strongest and form stacked columns in the two polymorphs. The main structural motif of the monoclinic structure is a double column where two stacked columns interact through weak C—H…N hydrogen bonds and dispersive interactions. In the orthorhombic structure, a single stacked column is the main structural motif. Periodic calculations confirmed that the orthorhombic structure obtained by slow evaporation has a lower lattice energy (0.97 kcal mol⁻¹) compared to the monoclinic structure.

中文翻译：

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3-环丙基-5-（3-甲基-[1,2,4]三唑[4,3-a]吡啶-7-基）-1,2,4-恶二唑的构象多晶型

双药效化合物3-环丙基-5-（3-甲基-[1,2,4]三唑[4,3 - a ]吡啶-7-基）-1,2,4-恶二唑，C ₁₂ H ₁₁ N ₅O，是基于其潜在生物活性的假设进行研究的。两种多晶型物的分子和晶体结构都不同。单斜晶的多晶型物从更具挥发性的溶剂中结晶出来，并含有具有较高相对能量的构象异构体。基本分子以相对接近的能量形成大量的相互作用。正交晶体的多晶型物从异戊醇中非常缓慢地结晶，并且包含能量低得多的构象体。基本分子形成两个强相互作用和大量弱相互作用。单斜晶结构的“头对头”型和正交晶结构的“头对尾”型的堆积相互作用被证明是最强的，并且在两个多晶型物中形成了堆积柱。单斜晶结构的主要结构基序是一个双柱，其中两个堆叠的柱通过弱的CHNN氢键和分散相互作用相互作用。在斜方结构中，单个堆叠柱是主要的结构图案。定期计算证实，通过缓慢蒸发获得的正交结构具有较低的晶格能量（0.97 kcal mol^-1）相较于单斜结构。