3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine

• ChemBase ID: 307981
• Molecular Formular: C8H16N4
• Molecular Mass: 168.23944
• Monoisotopic Mass: 168.13749653
• SMILES: c1(ncnn1C)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1ncnn1C)N)C
• InChI: InChI=1S/C8H16N4/c1-6(2)4-7(9)8-10-5-11-12(8)3/h5-7H,4,9H2,1-3H3
• InChIKey: YOIGCOHFFYEZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine
• IUPAC Traditional name: 3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
• Synonyms: 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)-1-butanamine

Database IDs

• CAS Number: 959239-65-7
• MDL Number: MFCD09864480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8298297
• LogD (pH = 7.4): -0.16496669
• Log P: 0.73639554
• Molar Refractivity: 60.1034 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 56.73 Å^2