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

• ChemBase ID: 28063
• Molecular Formular: C14H16ClN3OS
• Molecular Mass: 309.81434
• Monoisotopic Mass: 309.07026083
• SMILES: n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C14H16ClN3OS/c1-4-7-18-13(16-17-14(18)20)10(3)19-11-5-6-12(15)9(2)8-11/h4-6,8,10H,1,7H2,2-3H3,(H,17,20)
• InChIKey: QKVAFUUYAUSKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968917
• PubChem SID: 160991370
• PubChem CID: 17060387

CALCULATED PROPERTIES

• Acid pKa: 7.451927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9482458
• LogD (pH = 7.4): 3.6912704
• Log P: 3.952906
• Molar Refractivity: 85.5142 cm^3
• Polarizability: 32.1959 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false