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

• ChemBase ID: 269776
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c1([nH]c(nn1)N)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nnc([nH]1)N
• InChI: InChI=1S/C7H8N4S/c1-4-2-3-12-5(4)6-9-7(8)11-10-6/h2-3H,1H3,(H3,8,9,10,11)
• InChIKey: WSHJPDAKYRINDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929627
• PubChem SID: 164325686
• PubChem CID: 24691370

CALCULATED PROPERTIES

• Acid pKa: 9.745619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0641396
• LogD (pH = 7.4): 1.0632577
• Log P: 1.0649879
• Molar Refractivity: 60.4354 cm^3
• Polarizability: 18.10985 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%