[1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 803125
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: C(N)c1nnn(c1)c1cc(ccc1)Cl
• Canonical SMILES: NCc1nnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClN4/c10-7-2-1-3-9(4-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
• InChIKey: SLHKZKOHFRRJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(3-chlorophenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(3-CHLOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0545152
• LogD (pH = 7.4): 0.61698365
• Log P: 1.4894735
• Molar Refractivity: 55.5327 cm^3
• Polarizability: 21.75673 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%