3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

• ChemBase编号: 174370
• 分子式: C10H8N4
• 平均质量: 184.19732
• 单一同位素质量: 184.07489628
• SMILES: c12c(cccc1)cnn1c2nnc1C
• Canonical SMILES: Cc1nnc2n1ncc1c2cccc1
• InChI: InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3
• InChIKey: HAADZFBBHXCGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
• IUPAC传统名: 3-methyltriazolophthalazine
• 别名: 3-Methyl-s-triazolo[3,4-a]phthalazine; 3-Methyltriazolo[3,4-a]phthalazine; MTP; NSC 116346; 3-Methyl-1,2,4-triazolo[3,4-a]phthalazine

登记号

• CAS号: 20062-41-3
• PubChem SID: 164230280
• PubChem CID: 97339

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8049984
• LogD (pH = 7.4): 0.80506164
• Log P: 0.8050625
• 摩尔折射率: 64.8807 cm^3
• 极化性: 20.801968 Å^3
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid
• 熔点: 168-170°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M330777

3-Methyl-1,2,4-triazolo[3,4-a]phthalazine (MTP) is a metabolite of Hydralazine (HP) (H716531) produced by rat liver microsomes.

参考文献

• Zimmer, H., et al.: Pharmazie, 37(6)
• 451 (6)
• LaCagnin, L.B., et al.: Drug Metab. Dispos., 14, 549 (6)