1H-1,2,4-triazol-3-amine

• ChemBase编号: 76880
• 分子式: C2H4N4
• 平均质量: 84.07996
• 单一同位素质量: 84.04359615
• SMILES: n1c(nc[nH]1)N
• Canonical SMILES: Nc1n[nH]cn1
• InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
• InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,4-triazol-3-amine; 4H-1,2,4-triazol-3-amine; 1H-1,2,4-triazol-5-amine
• IUPAC传统名: amitrole; ATA; 2-amino-1,3,4-triazole; 5-amino-1H-1,2,4-triazole
• 别名: 3-氨基-1,2,4-三唑; 杀草强; 3-氨基-1,2,4-三氮唑; 杀草强; 3-氨基-1,2,4-三唑; 1H-1,2,4-triazol-3-amine; 1,2,4-Triazol-3-amine; 3-Amino-1,2,4-triazole; Amitrol; Sulfuric Acid Magnesium Salt (1:1); Epsom Salts; MAGNESIUM SULFATE HEPTAHYDRATE USP GRADE; 3-Amino-s-triazole; (4H-1,2,4-Triazol-3-yl)amine; 1H-1,2,4-Triazolamine; 3-Aminotriazole; 5-Amino-1,2,4-triazole; 5-Amino-1H-1,2,4-triazole; AT; Amerol; Amitrol 90; Amitrol T; Amizol; Azaplant; Azolan; Cytrol; Cytrole; ENT 25445; Herbizole; Maxata; NSC 34809; NSC 7243; TMG; Weedazol; Amitrole; 1H-1,2,4-Triazol-5-amine; 1H-1,2,4-Triazol-3-amine; Amitrol; 3-Amino-1H-1,2,4-triazole; Amitrole; 1H-1,2,3-Triazol-3-amine; Aminotriazole; ATA; 3-AMINO-1,2,4-TRIAZOLE; 3-AT; 3-Amino-1,2,4-triazole; 3-Amino-1H-1,2,4-triazole; 4H-[1,2,4]Triazol-3-ylamine

登记号

• CAS号: 10034-99-8; 61-82-5
• EC号: 231-104-6; 200-521-5
• MDL号: MFCD00005230
• Beilstein号: 107687
• 默克索引号: 14489
• PubChem SID: 24868775; 162041782; 24891312
• PubChem CID: 1639
• CHEBI ID: 40036
• CHEMBL: 232801
• Chemspider ID: 1577
• KEGG ID: C11261
• 美国药典/FDA物质标识码: ZF80H5GXUF
• 维基百科标题: 3-Amino-1,2,4-triazole

理论计算性质

• Acid pKa: 13.105708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5595978
• LogD (pH = 7.4): -0.5592352
• Log P: -0.5592298
• 摩尔折射率: 23.5659 cm^3
• 极化性: 7.4636416 Å^3
• 极化表面积: 67.59 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: 280 gm/liter in water; DMSO; Methanol
• 外观: White Solid
• 熔点: 147-153°C; 148 - 150°C; 149-153°C; 150-153 °C(lit.); 155-157°C; 157 - 159 °C; 157 - 159 °C; 157-159°C; ca. 150 - 200 °C with decomposition (hydrated salt MgSO4)
• 闪点: Nonflammable
• 自燃点: > 225 °C
• 密度: 1.138; 1.138 g/mol; ca. 1.68 g/cm^3 (hydrated salt MgSO4)
• 蒸汽压: < 0.1 mm Hg @ 20 deg C; 5.79E-7 hPa at 20 °C
• 蒸汽密度: < 0.01 g/L
• 疏水性(logP): -0.923

安全信息

• 保存条件: 0°C; -20°C Freezer; Room Temperature (15-30°C)
• 保存注意事项: Harmful/Teratogenic
• RTECS编号: OM4508000; XZ3850000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 48/22-51/53-63; 63-48/22-51/53; R:40-48/22-51/53; R48/22 R51/53 R63
• 安全公开号: 13-36/37-61; S:36-37-61; S2 S13 S36/37 S61
• 欧盟危险货物分类: M7
• 欧盟危险识别号(EUHIN): 13
• 美国ERG指导号: 171
• TSCA收录: 是
• GHS危险品标识: GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H361d-H373-H411; H361-H373-H411
• GHS警示性声明: P260-P281-P273-P308+P313-P405-P501A; P273-P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ~95% (TLC); 95%; 96%
• 级别: PESTANAL®, analytical standard; USP
• Empirical Formula (Hill Notation): C2H4N4

详细说明

MP Biomedicals - 02102230

Crystals
Heptahydrate

MP Biomedicals - 02100647

Detection of amino acid oxidase.

MP Biomedicals - 05213127

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A81609

包装
25 g in glass bottle

Sigma Aldrich - A8056

Application
Reagent for the determination of tryptophan in proteins.
包装
10, 25, 100 g in glass bottle

Sigma Aldrich - 45324

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A633380

Herbicide; plant regulator.

参考文献

• Wilson, V., et al.: Toxicol. Sci., 66, 69 (2002)
• Laville, N., et al.: Toxicology, 228, 98 (2002)