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

• ChemBase ID: 264942
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: S(=O)(=O)(c1ccc(c2nc(nnc2)N)cc1)C
• Canonical SMILES: Nc1nncc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H10N4O2S/c1-17(15,16)8-4-2-7(3-5-8)9-6-12-14-10(11)13-9/h2-6H,1H3,(H2,11,13,14)
• InChIKey: UUINYHCZXYMAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134086
• PubChem SID: 164320852
• PubChem CID: 43134522

CALCULATED PROPERTIES

• Acid pKa: 14.3894005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20692249
• LogD (pH = 7.4): -0.20679191
• Log P: -0.2067902
• Molar Refractivity: 65.9998 cm^3
• Polarizability: 25.738218 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.26

Product Information

• Purity: 95%