4H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 71577
• Molecular Formular: C2H5N5
• Molecular Mass: 99.0946
• Monoisotopic Mass: 99.05449519
• SMILES: [nH]1c(nnc1N)N
• Canonical SMILES: Nc1nnc([nH]1)N
• InChI: InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
• InChIKey: PKWIYNIDEDLDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole-3,5-diamine; 1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 4H-1,2,4-triazole-3,5-diamine; 1H-1,2,4-triazole-3,5-diamine
• Synonyms: 4H-1,2,4-Triazole-3,5-diamine; 3,5-Diamino-1H-1,2,4-triazole; Guanazole; 1H-1,2,4-Triazole-3,5-diamine; 1H-1,2,4-Triazole-3,5-diamine; 3,5-diamino-1h-1,2,4-triazole; 3,5-Diamino-1,2,4-triazole; 3,5-二氨基-1,2,4-三唑; 胍唑; 3,5-二氨基-1,2,4-三氮唑

Database IDs

• CAS Number: 1455-77-2
• EC Number: 215-937-2
• MDL Number: MFCD09971597; MFCD00005233
• Beilstein Number: 112467
• PubChem SID: 24893324; 24893699; 162037076; 24860054
• PubChem CID: 15078

CALCULATED PROPERTIES

• Acid pKa: 12.730853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.78668034
• LogD (pH = 7.4): -0.70506084
• Log P: -0.7039057
• Molar Refractivity: 27.7396 cm^3
• Polarizability: 8.632401 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble, clear to hazy
• Apperance: white
• Melting Point: 202-205 °C; 202-205 °C(lit.); 202-205°C; ca 205°C dec.

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: XZ4535000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C2H5N5

DETAILS

Sigma Aldrich - D26202

Application
Inhibitor of DNA synthesis.
Packaging
25, 100 g in poly bottle