HCID100877

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone

3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C8H13N3O167.21 g/molCAS 58905-32-1

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IDENTITY

结构与身份

标准SMILES: CC(C)(C)C(=O)Cn1cncn1
InChIKey: FMWWRALTYIWZEB-UHFFFAOYSA-N
分子式: C8H13N3O
平均分子量: 167.21 g/mol
单同位素质量: 167.10586205

COMPUTED

结构计算性质

已同步

XLogP: 1.3
极性表面积: 47.8 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 3
重原子: 12
形式电荷: 0
复杂度: 174

USES

用途与制造

Use Classification

Environmental transformation -> Pesticide transformation products (metabolite, successor)

ALIASES

名称与别名

共 36 条

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one58905-32-13,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanoneDTXSID80207651RefChem:1065612DTXCID30130142261-489-63,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one118089-57-9MFCD004663791-Butanone,3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-824RRR96HJEINECS 261-489-6UNII-824RRR96HJSCHEMBL19681521,2,4-triazol-1-yl-pinacolin1-1H-1,2,4-triazolyl pinacoloneSTL507724AKOS009992755HWG 1608-triazole-pinacoline (M18)

REACTIONS

相关反应

38 条

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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uspto-grants-1989_07 · 10.6084/m9.figshare.5104873.v1 · US04845287

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uspto-grants-1987_10 · 10.6084/m9.figshare.5104873.v1 · US04699645

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-1991_03 · 10.6084/m9.figshare.5104873.v1 · US04999043

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uspto-grants-1991_03 · 10.6084/m9.figshare.5104873.v1 · US04999043

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uspto-grants-1983_08 · 10.6084/m9.figshare.5104873.v1 · US04396624

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