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

• ChemBase ID: 27879
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1(c(nnc1S)C(Oc1cc(Cl)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C13H14ClN3OS/c1-3-7-17-12(15-16-13(17)19)9(2)18-11-6-4-5-10(14)8-11/h3-6,8-9H,1,7H2,2H3,(H,16,19)
• InChIKey: VRSMSCVGAYKVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667414-14-4
• MDL Number: MFCD04054708
• PubChem SID: 160991186
• PubChem CID: 5155844

CALCULATED PROPERTIES

• Acid pKa: 7.3620105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.433764
• LogD (pH = 7.4): 3.1364543
• Log P: 3.4394844
• Molar Refractivity: 80.473 cm^3
• Polarizability: 30.443398 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