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

• ChemBase ID: 285108
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: n1(c(nnc1S)C1OCCCC1)N
• Canonical SMILES: Nn1c(S)nnc1C1CCCCO1
• InChI: InChI=1S/C7H12N4OS/c8-11-6(9-10-7(11)13)5-3-1-2-4-12-5/h5H,1-4,8H2,(H,10,13)
• InChIKey: MWVBDKNTIWQHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16693636
• PubChem SID: 180670639
• PubChem CID: 62214802

CALCULATED PROPERTIES

• Acid pKa: 7.555675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28624701
• LogD (pH = 7.4): -0.50145674
• Log P: -0.2825521
• Molar Refractivity: 55.3883 cm^3
• Polarizability: 19.688765 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.652

Product Information

• Purity: 95%