4-(3-methoxypropyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 240867
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: n1(c(nnc1O)S)CCCOC
• Canonical SMILES: COCCCn1c(O)nnc1S
• InChI: InChI=1S/C6H11N3O2S/c1-11-4-2-3-9-5(10)7-8-6(9)12/h2-4H2,1H3,(H,7,10)(H,8,12)
• InChIKey: UFDPANLOTXANNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-(3-methoxypropyl)-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-mercapto-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-ol

Database IDs

• MDL Number: MFCD06655230
• PubChem SID: 164296777
• PubChem CID: 2554471

CALCULATED PROPERTIES

• Acid pKa: 7.529831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28522542
• LogD (pH = 7.4): 0.052739732
• Log P: 0.2891263
• Molar Refractivity: 48.9719 cm^3
• Polarizability: 18.00916 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.38

Product Information

• Purity: 95%