HCID164013

4-Methyl-3-methylsulfonyl-5-phenyl-4H-1,2,4-triazole

4-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole

C10H11N3O2S237.28 g/molCAS 116850-44-3

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IDENTITY

结构与身份

标准SMILES: Cn1c(-c2ccccc2)nnc1S(C)(=O)=O
InChIKey: DPGDRICHXKQXEN-UHFFFAOYSA-N
分子式: C10H11N3O2S
平均分子量: 237.28 g/mol
单同位素质量: 237.05719778

COMPUTED

结构计算性质

已同步

XLogP: 0.7
极性表面积: 73.2 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 2
重原子: 16
形式电荷: 0
复杂度: 332

ALIASES

名称与别名

共 26 条

116850-44-34H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-phenyl-4-Methyl-3-methylsulfonyl-5-phenyl-4H-1,2,4-triazoleDTXSID40151540MDL 27,5315-phenyl-4-methyl-3-(methylsulfonyl)-4H-1,2,4-triazoleRefChem:99773DTXCID20740314-Methyl-3-(methylsulfonyl)-5-phenyl-4H-1,2,4-triazole3-methanesulfonyl-4-methyl-5-phenyl-4H-1,2,4-triazole4-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazoleMDL-27531Mdl 27531BRN 3613487MFCD00877313CHEMBL25195SCHEMBL919281DPGDRICHXKQXEN-UHFFFAOYSA-NEBC-06673AKOS016387397

REACTIONS

参与反应

3 条

uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07868177B2

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uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07868177B2

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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D

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