4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233008
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: n1(c(nnc1)S)CCOC
• Canonical SMILES: COCCn1cnnc1S
• InChI: InChI=1S/C5H9N3OS/c1-9-3-2-8-4-6-7-5(8)10/h4H,2-3H2,1H3,(H,7,10)
• InChIKey: UJZJIDXBSVIHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76457-78-8
• MDL Number: MFCD06654962
• PubChem SID: 164288918
• PubChem CID: 3854732

CALCULATED PROPERTIES

• Acid pKa: 7.605099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15493359
• LogD (pH = 7.4): -0.35196045
• Log P: -0.15151812
• Molar Refractivity: 42.6523 cm^3
• Polarizability: 15.516466 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -2.469

Product Information

• Purity: 95%