5-[3-(morpholine-4-sulfonyl)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234366
• Molecular Formular: C15H18N4O3S2
• Molecular Mass: 366.45842
• Monoisotopic Mass: 366.08203246
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)CC=C)ccc1
• Canonical SMILES: C=CCn1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H18N4O3S2/c1-2-6-19-14(16-17-15(19)23)12-4-3-5-13(11-12)24(20,21)18-7-9-22-10-8-18/h2-5,11H,1,6-10H2,(H,17,23)
• InChIKey: VXMUUNGKNUTJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-[3-(morpholin-4-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04632140
• PubChem SID: 164290276
• PubChem CID: 2412498

CALCULATED PROPERTIES

• Acid pKa: 7.496861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4821167
• LogD (pH = 7.4): 1.2438961
• Log P: 1.48636
• Molar Refractivity: 106.8989 cm^3
• Polarizability: 37.512566 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%