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

• ChemBase ID: 236107
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1(c(n[nH]c1=S)C1COCC1)N
• Canonical SMILES: Nn1c(=S)[nH]nc1C1COCC1
• InChI: InChI=1S/C6H10N4OS/c7-10-5(8-9-6(10)12)4-1-2-11-3-4/h4H,1-3,7H2,(H,9,12)
• InChIKey: XSXPABGEYJXEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14610558
• PubChem SID: 164292017
• PubChem CID: 61279303

CALCULATED PROPERTIES

• Acid pKa: 7.584197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15918173
• LogD (pH = 7.4): -0.031984113
• Log P: 0.16588007
• Molar Refractivity: 49.6363 cm^3
• Polarizability: 18.910812 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -1.311

Product Information

• Purity: 95%