4-amino-5-(oxolan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238576
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1(c(nnc1S)C1OCCC1)N
• Canonical SMILES: Nn1c(S)nnc1C1CCCO1
• InChI: InChI=1S/C6H10N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h4H,1-3,7H2,(H,9,12)
• InChIKey: KAULCNPWAXYWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(oxolan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(oxolan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-tetrahydrofuran-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05856878
• PubChem SID: 164294486
• PubChem CID: 3688589

CALCULATED PROPERTIES

• Acid pKa: 7.4559927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7317547
• LogD (pH = 7.4): -0.98698014
• Log P: -0.72712076
• Molar Refractivity: 50.7873 cm^3
• Polarizability: 17.862944 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%