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

• ChemBase ID: 267687
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: c1(sc(cc1)C)c1nc(nnc1)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(s1)C
• InChI: InChI=1S/C8H8N4S/c1-5-2-3-7(13-5)6-4-10-12-8(9)11-6/h2-4H,1H3,(H2,9,11,12)
• InChIKey: PQYVQFLKKBYRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134123
• PubChem SID: 164323597
• PubChem CID: 43134566

CALCULATED PROPERTIES

• Acid pKa: 14.304685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3758776
• LogD (pH = 7.4): 1.3759097
• Log P: 1.3759102
• Molar Refractivity: 53.9424 cm^3
• Polarizability: 20.176962 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302°C
• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%