5-(5-chlorothiophen-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 264896
• Molecular Formular: C7H5ClN4S
• Molecular Mass: 212.6594
• Monoisotopic Mass: 211.99234486
• SMILES: c1(sc(cc1)Cl)c1nc(nnc1)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(s1)Cl
• InChI: InChI=1S/C7H5ClN4S/c8-6-2-1-5(13-6)4-3-10-12-7(9)11-4/h1-3H,(H2,9,11,12)
• InChIKey: DQTBBVWROPNYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12170339
• PubChem SID: 164320806
• PubChem CID: 43439221

CALCULATED PROPERTIES

• Acid pKa: 14.298446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5000658
• LogD (pH = 7.4): 1.5000896
• Log P: 1.50009
• Molar Refractivity: 52.8508 cm^3
• Polarizability: 20.38183 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%