5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238677
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: [nH]1c(nnc1COC)S
• Canonical SMILES: COCc1nnc([nH]1)S
• InChI: InChI=1S/C4H7N3OS/c1-8-2-3-5-4(9)7-6-3/h2H2,1H3,(H2,5,6,7,9)
• InChIKey: YIMAHMOQUGYTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD14611323
• PubChem SID: 164294587
• PubChem CID: 23092631

CALCULATED PROPERTIES

• Acid pKa: 7.3504505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38509455
• LogD (pH = 7.4): -0.7608156
• Log P: -0.3792755
• Molar Refractivity: 37.6062 cm^3
• Polarizability: 13.764987 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%