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

• ChemBase ID: 116988
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(c(nnc1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1nncn1c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClN4/c10-7-1-3-8(4-2-7)14-6-12-13-9(14)5-11/h1-4,6H,5,11H2
• InChIKey: XKVCEPWIVRHUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: {[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107138
• PubChem CID: 52416425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5020866
• LogD (pH = 7.4): -0.76073366
• Log P: -0.1609
• Molar Refractivity: 66.8278 cm^3
• Polarizability: 21.75168 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.503

Product Information

• Purity: 95+%
• Salt Data: 2 HCl