HCID135914986

Ethyl [3,5bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]acetate

ethyl 2-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]acetate

C18H17N3O4339.3 g/mol

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IDENTITY

结构与身份

标准 SMILES: CCOC(=O)Cn1nc(-c2ccccc2O)nc1-c1ccccc1O
InChIKey: YJKFSPXKSRMHAB-UHFFFAOYSA-N
分子式: C18H17N3O4
平均分子量: 339.3 g/mol
单同位素质量: 339.12190603

COMPUTED

结构计算性质

已同步

XLogP: 3
极性表面积: 97.5 Å²
氢键供体: 2
氢键受体: 6
可旋转键: 6
重原子: 25
形式电荷: 0
复杂度: 450

ALIASES

名称与别名

共 3 条

SCHEMBL21352426YJKFSPXKSRMHAB-UHFFFAOYSA-NEthyl [3,5bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]acetate

REACTIONS

参与反应

46 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID151356

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID164325

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID176917

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

作为反应物

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

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HRID307532

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

作为反应物

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

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HRID690425

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID696870

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID809654

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID836006

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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