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

• ChemBase ID: 76880
• Molecular Formular: C2H4N4
• Molecular Mass: 84.07996
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazol-3-amine; 4H-1,2,4-triazol-3-amine; 1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: amitrole; ATA; 2-amino-1,3,4-triazole; 5-amino-1H-1,2,4-triazole
• Synonyms: 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; 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

Database IDs

• CAS Number: 61-82-5; 10034-99-8
• EC Number: 231-104-6; 200-521-5
• MDL Number: MFCD00005230
• Beilstein Number: 107687
• Merck Index: 14489
• PubChem SID: 24868775; 162041782; 24891312
• PubChem CID: 1639
• CHEBI ID: 40036
• CHEMBL: 232801
• Chemspider ID: 1577
• KEGG ID: C11261
• Unique Ingredient Identifier: ZF80H5GXUF
• Wikipedia Title: 3-Amino-1,2,4-triazole

CALCULATED PROPERTIES

• Acid pKa: 13.105708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5595978
• LogD (pH = 7.4): -0.5592352
• Log P: -0.5592298
• Molar Refractivity: 23.5659 cm^3
• Polarizability: 7.4636416 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 280 gm/liter in water; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 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)
• Flash Point: Nonflammable
• Auto Ignition Point: > 225 °C
• Density: 1.138; 1.138 g/mol; ca. 1.68 g/cm^3 (hydrated salt MgSO4)
• Vapor Pressure: < 0.1 mm Hg @ 20 deg C; 5.79E-7 hPa at 20 °C
• Vapor Density: < 0.01 g/L
• Hydrophobicity(logP): -0.923

Safety Information

• Storage Condition: 0°C; -20°C Freezer; Room Temperature (15-30°C)
• Storage Warning: Harmful/Teratogenic
• RTECS: OM4508000; XZ3850000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 48/22-51/53-63; 63-48/22-51/53; R:40-48/22-51/53; R48/22 R51/53 R63
• Safety Statements: 13-36/37-61; S:36-37-61; S2 S13 S36/37 S61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H361d-H373-H411; H361-H373-H411
• GHS Precautionary statements: P260-P281-P273-P308+P313-P405-P501A; P273-P281
• Personal Protective Equipment: 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
• Storage Temperature: -20°C

Product Information

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

DETAILS

MP Biomedicals - 02102230

Crystals
Heptahydrate

MP Biomedicals - 02100647

Detection of amino acid oxidase.

MP Biomedicals - 05213127

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A81609

Packaging
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

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A633380

Herbicide; plant regulator.

REFERENCES

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