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

• ChemBase ID: 116990
• Molecular Formular: C9H8Cl2N4
• Molecular Mass: 243.09262
• Monoisotopic Mass: 242.01260164
• SMILES: n1(c(nnc1)CN)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: NCc1nncn1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)15-5-13-14-9(15)4-12/h1-3,5H,4,12H2
• InChIKey: OPEYNZMIBYNVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107153
• PubChem CID: 52416429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.984054
• LogD (pH = 7.4): -0.2427071
• Log P: 0.3571
• Molar Refractivity: 71.6326 cm^3
• Polarizability: 23.684526 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.13

Product Information

• Purity: 95+%
• Salt Data: HCl