5-[3-(4-chloro-2-methylphenoxy)propyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27885
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)C)S)CC=C
• Canonical SMILES: C=CCn1c(CCCOc2ccc(cc2C)Cl)nnc1S
• InChI: InChI=1S/C15H18ClN3OS/c1-3-8-19-14(17-18-15(19)21)5-4-9-20-13-7-6-12(16)10-11(13)2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,18,21)
• InChIKey: PYMZETVFYHQEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-chloro-2-methylphenoxy)propyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(4-chloro-2-methylphenoxy)propyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[3-(4-chloro-2-methylphenoxy)propyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD09971974
• PubChem SID: 160991192
• PubChem CID: 25219020

CALCULATED PROPERTIES

• Acid pKa: 7.660852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9065742
• LogD (pH = 7.4): 3.7287483
• Log P: 3.9098155
• Molar Refractivity: 90.4747 cm^3
• Polarizability: 33.95982 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false