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

• ChemBase ID: 69863
• Molecular Formular: C2H4N4
• Molecular Mass: 84.07996
• Monoisotopic Mass: 84.04359615
• SMILES: n1ncn(c1)N
• Canonical SMILES: Nn1cnnc1
• InChI: InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
• InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 4H-1,2,4-triazole, 4-amino-; 4H-1,2,4-triazol-4-amine
• Synonyms: 4-AMINO-1,2,4-TRIAZOLE HYDROCHLORIDE; 1-Amino-1,3,4-triazole; 4-Amino-4H-1,2,4-triazole; 4-Amino-1,2,4-triazole; 4-Amino-4H-1,2,4-triazole; 4H-1,2,4-Triazol-4-amine; 4H-1,2,4-Triazol-4-amine; 1-氨基-1,3,4-三唑; 4-氨基-4H-1,2,4-三氮唑; 4-氨基-1,2,4-三氮唑; 4-氨基-4H-1,2,4-三唑; 4-氨基-1,2,4-三唑

Database IDs

• CAS Number: 584-13-4; 25545-88-4
• EC Number: 209-533-5
• MDL Number: MFCD00003099
• Beilstein Number: 107563
• PubChem SID: 24891209; 162035588; 24846349
• PubChem CID: 11432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0713735
• LogD (pH = 7.4): -2.0712762
• Log P: -2.071275
• Molar Refractivity: 25.1238 cm^3
• Polarizability: 7.4687333 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °C; 83-88°C; 83-88°C; 84-86 °C(lit.)
• Partition Coefficient: -1.644

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XZ3850200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95+%; 98%; 99%
• Grade: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C2H4N4

DETAILS

MP Biomedicals - 05202054

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A81803

Packaging
5, 25, 100 g in glass bottle
Legal Information
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