5-(3,4-dimethylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 268769
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(nncc1c1cc(c(cc1)C)C)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H12N4/c1-7-3-4-9(5-8(7)2)10-6-13-15-11(12)14-10/h3-6H,1-2H3,(H2,12,14,15)
• InChIKey: PYUINXLDECWNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(3,4-dimethylphenyl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11134121
• PubChem SID: 164324679
• PubChem CID: 43134564

CALCULATED PROPERTIES

• Acid pKa: 14.401899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9794877
• LogD (pH = 7.4): 1.9797407
• Log P: 1.9797441
• Molar Refractivity: 62.0786 cm^3
• Polarizability: 23.293772 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%