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

• ChemBase ID: 58276
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1c(n[nH]c1C)C
• Canonical SMILES: Cc1[nH]nc(n1)C
• InChI: InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)
• InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4H-1,2,4-triazole; 3,5-dimethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dimethyl-4H-1,2,4-triazole; 3,5-dimethyl-1H-1,2,4-triazole
• Synonyms: 3,5-Dimethyl-4H-1,2,4-triazole; 3,5-Dimethyl-1H-1,2,4-triazole; 3,5-Dimethyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 7343-34-2
• MDL Number: MFCD00656686; MFCD00825709
• PubChem SID: 162063039
• PubChem CID: 139001

CALCULATED PROPERTIES

• Acid pKa: 11.688526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8650875
• LogD (pH = 7.4): -0.85963655
• Log P: -0.8595464
• Molar Refractivity: 28.1104 cm^3
• Polarizability: 9.80852 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H7N3

DETAILS

Sigma Aldrich - CBR00083

Other Notes
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