{[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine

• ChemBase ID: 117031
• Molecular Formular: C10H11ClN4
• Molecular Mass: 222.67414
• Monoisotopic Mass: 222.06722405
• SMILES: n1(c(nnc1)CNC)c1ccc(cc1)Cl
• Canonical SMILES: CNCc1nncn1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN4/c1-12-6-10-14-13-7-15(10)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3
• InChIKey: FXUIMRMOJTYABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• Synonyms: {[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine dihydrocloride; 1-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-N-methylmethanamine

Database IDs

• PubChem SID: 162107177
• PubChem CID: 52903773

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1950389
• LogD (pH = 7.4): 0.5045778
• Log P: 1.0115186
• Molar Refractivity: 71.6024 cm^3
• Polarizability: 23.591213 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -1.24
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: 2.028

Product Information

• Purity: 95%
• Salt Data: 2 HCl