4-(2-methylpropyl)-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249706
• Molecular Formular: C10H18N4OS
• Molecular Mass: 242.34112
• Monoisotopic Mass: 242.12013222
• SMILES: n1(c(nnc1S)N1CCOCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1S)N1CCOCC1)C
• InChI: InChI=1S/C10H18N4OS/c1-8(2)7-14-9(11-12-10(14)16)13-3-5-15-6-4-13/h8H,3-7H2,1-2H3,(H,12,16)
• InChIKey: UKSOXGBVEZXIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylpropyl)-5-(morpholin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-isobutyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07311127
• PubChem SID: 164305616
• PubChem CID: 4962613

CALCULATED PROPERTIES

• Acid pKa: 8.062432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7120744
• LogD (pH = 7.4): 1.6315889
• Log P: 1.713554
• Molar Refractivity: 68.3294 cm^3
• Polarizability: 25.108322 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%