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

• ChemBase ID: 236858
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(ncnc1)c1cc(c(cc1)CN)Cl
• Canonical SMILES: NCc1ccc(cc1Cl)n1cncn1
• InChI: InChI=1S/C9H9ClN4/c10-9-3-8(2-1-7(9)4-11)14-6-12-5-13-14/h1-3,5-6H,4,11H2
• InChIKey: UBQIANVDFCGMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-chloro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
• Synonyms: [2-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD17256352
• PubChem SID: 164292768
• PubChem CID: 62945206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8552793
• LogD (pH = 7.4): -0.72957796
• Log P: 1.1023577
• Molar Refractivity: 56.872 cm^3
• Polarizability: 21.755077 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%