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

• ChemBase ID: 284419
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: n1(c(n[nH]c1=S)C1CCOCC1)N
• Canonical SMILES: S=c1[nH]nc(n1N)C1CCOCC1
• InChI: InChI=1S/C7H12N4OS/c8-11-6(9-10-7(11)13)5-1-3-12-4-2-5/h5H,1-4,8H2,(H,10,13)
• InChIKey: ZPCLTWOBCYGGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17243897
• PubChem SID: 180669950
• PubChem CID: 54595975

CALCULATED PROPERTIES

• Acid pKa: 7.5888553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44785035
• LogD (pH = 7.4): 0.258296
• Log P: 0.45454127
• Molar Refractivity: 54.3913 cm^3
• Polarizability: 20.745285 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -1.032

Product Information

• Purity: 95%