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

• ChemBase ID: 55921
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1(c(nnc1C)C)N
• Canonical SMILES: Cc1nnc(n1N)C
• InChI: InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3
• InChIKey: MIIKMZAVLKMOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: dimethyl-1,2,4-triazol-4-amine
• Synonyms: 3,5-Dimethyl-4H-1,2,4-triazol-4-amine; 4-Amino-3,5-dimethyl-1,2,4-triazole; 3,5-Dimethyl-4H-1,2,4-triazol-4-amine; 4-Amino-3,5-dimethyl-4H-1,2,4-triazole; 4-氨基-3,5-二甲基-1,2,4-三唑

Database IDs

• CAS Number: 3530-15-2
• MDL Number: MFCD00051647
• Beilstein Number: 115482
• PubChem SID: 162060684
• PubChem CID: 229800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8260429
• LogD (pH = 7.4): -1.8251567
• Log P: -1.8251454
• Molar Refractivity: 34.0052 cm^3
• Polarizability: 10.961226 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C; 196-199°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%