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

• ChemBase ID: 246221
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: c1(n(c(nn1)S)C)C(OCC)OCC
• Canonical SMILES: CCOC(c1nnc(n1C)S)OCC
• InChI: InChI=1S/C8H15N3O2S/c1-4-12-7(13-5-2)6-9-10-8(14)11(6)3/h7H,4-5H2,1-3H3,(H,10,14)
• InChIKey: XFDRIWPFGHMLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144254
• PubChem SID: 164302131
• PubChem CID: 20577145

CALCULATED PROPERTIES

• Acid pKa: 7.7303305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9099438
• LogD (pH = 7.4): 0.753402
• Log P: 0.9124033
• Molar Refractivity: 57.9497 cm^3
• Polarizability: 21.732485 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%