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

• ChemBase ID: 258538
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1(c(nnc1)C)C
• Canonical SMILES: Cn1cnnc1C
• InChI: InChI=1S/C4H7N3/c1-4-6-5-3-7(4)2/h3H,1-2H3
• InChIKey: QBDXSEYWEKKYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857829
• PubChem SID: 164314448
• PubChem CID: 12217053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7601759
• LogD (pH = 7.4): -0.7589507
• Log P: -0.7589351
• Molar Refractivity: 28.5664 cm^3
• Polarizability: 9.805839 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.962

Product Information

• Purity: 95%