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

• ChemBase ID: 233010
• Molecular Formular: C6H11N3OS
• Molecular Mass: 173.23604
• Monoisotopic Mass: 173.06228299
• SMILES: n1(c(nnc1)S)CCCOC
• Canonical SMILES: COCCCn1cnnc1S
• InChI: InChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11)
• InChIKey: ZVMQINHTYQKDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654964
• PubChem SID: 164288920
• PubChem CID: 3748810

CALCULATED PROPERTIES

• Acid pKa: 7.7214365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09421435
• LogD (pH = 7.4): -0.25325653
• Log P: -0.09155839
• Molar Refractivity: 47.5177 cm^3
• Polarizability: 17.344818 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%