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

• ChemBase ID: 274827
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(n[nH]c1CC)CC
• Canonical SMILES: CCc1[nH]nc(n1)CC
• InChI: InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)
• InChIKey: UGERGYDWQOPISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-diethyl-1H-1,2,4-triazole
• Synonyms: 3,5-diethyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 7343-35-3
• MDL Number: MFCD14620080
• PubChem SID: 164330737
• PubChem CID: 15520387

CALCULATED PROPERTIES

• Acid pKa: 12.228305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6546121
• LogD (pH = 7.4): 1.6553477
• Log P: 1.6555123
• Molar Refractivity: 37.2384 cm^3
• Polarizability: 13.463987 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%