[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine

• ChemBase ID: 806544
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: C(N)c1c(ccc(c1)Cl)n1ncnc1
• Canonical SMILES: NCc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C9H9ClN4/c10-8-1-2-9(7(3-8)4-11)14-6-12-5-13-14/h1-3,5-6H,4,11H2
• InChIKey: ZGNLUCLPHZVBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methanamine
• Synonyms: (5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 404922-72-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8855367
• LogD (pH = 7.4): -0.94547766
• Log P: 1.1023577
• Molar Refractivity: 56.872 cm^3
• Polarizability: 21.741072 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%