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

• ChemBase ID: 27891
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1S)Cc1ccc(cc1)OC)CC=C
• Canonical SMILES: C=CCn1c(nnc1S)Cc1ccc(cc1)OC
• InChI: InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-10-4-6-11(17-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,15,18)
• InChIKey: JPOUKOSETNCWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69198-37-4
• MDL Number: MFCD03945806
• PubChem SID: 160991198
• PubChem CID: 905782

CALCULATED PROPERTIES

• Acid pKa: 7.6946955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4235654
• LogD (pH = 7.4): 2.256406
• Log P: 2.4264405
• Molar Refractivity: 76.3973 cm^3
• Polarizability: 28.48241 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