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

• ChemBase ID: 240873
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(nnc1O)S)CC1OCCC1
• Canonical SMILES: Oc1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C7H11N3O2S/c11-6-8-9-7(13)10(6)4-5-2-1-3-12-5/h5H,1-4H2,(H,8,11)(H,9,13)
• InChIKey: PBTHQDCNQOQKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363461
• PubChem SID: 164296783
• PubChem CID: 4833218

CALCULATED PROPERTIES

• Acid pKa: 7.5043483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69059634
• LogD (pH = 7.4): 0.4471021
• Log P: 0.6947311
• Molar Refractivity: 51.3177 cm^3
• Polarizability: 19.125076 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%