6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 41532
• Molecular Formular: C14H14ClN5
• Molecular Mass: 287.74746
• Monoisotopic Mass: 287.09377315
• SMILES: c12n(c(c(c(n2)C)Cc2ccc(Cl)cc2)C)nc(n1)N
• Canonical SMILES: Clc1ccc(cc1)Cc1c(C)nc2n(c1C)nc(n2)N
• InChI: InChI=1S/C14H14ClN5/c1-8-12(7-10-3-5-11(15)6-4-10)9(2)20-14(17-8)18-13(16)19-20/h3-6H,7H2,1-2H3,(H2,16,19)
• InChIKey: VFECTZAACOCVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 6-(4-Chlorobenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 6-(4-Chlorobenzyl)-5,7-dimethyl[1,2,4]triazolo-[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD06411616
• PubChem SID: 162046295
• PubChem CID: 2764004

CALCULATED PROPERTIES

• Acid pKa: 14.861876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0891452
• LogD (pH = 7.4): 3.0891824
• Log P: 3.0891829
• Molar Refractivity: 92.5345 cm^3
• Polarizability: 29.410406 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C; 161-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%