1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine

• ChemBase ID: 307493
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: n1(c(nnc1)C(N)C)C(C)C
• Canonical SMILES: CC(n1cnnc1C(N)C)C
• InChI: InChI=1S/C7H14N4/c1-5(2)11-4-9-10-7(11)6(3)8/h4-6H,8H2,1-3H3
• InChIKey: BFMMTUZSEYHRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine
• IUPAC Traditional name: 1-(4-isopropyl-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD09063751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8438964
• LogD (pH = 7.4): -1.162594
• Log P: -0.3409177
• Molar Refractivity: 45.5874 cm^3
• Polarizability: 16.914326 Å^3
• Polar Surface Area: 56.73 Å^2