2-{3-[(1E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-1H-1,2,4-triazol-5-yl}phenol

• ChemBase ID: 224225
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1c([nH]nc1/C(=C/c1cc(c(cc1)O)OC)/C)c1c(O)cccc1
• Canonical SMILES: COc1cc(ccc1O)/C=C(/c1n[nH]c(n1)c1ccccc1O)\C
• InChI: InChI=1S/C18H17N3O3/c1-11(9-12-7-8-15(23)16(10-12)24-2)17-19-18(21-20-17)13-5-3-4-6-14(13)22/h3-10,22-23H,1-2H3,(H,19,20,21)/b11-9+
• InChIKey: ZCKPOCCVKDZQMT-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-1H-1,2,4-triazol-5-yl}phenol
• IUPAC Traditional name: 2-{5-[(1E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-2H-1,2,4-triazol-3-yl}phenol

Database IDs

• PubChem SID: 164280135
• PubChem CID: 51046273

CALCULATED PROPERTIES

• Acid pKa: 8.483939
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.508409
• LogD (pH = 7.4): 4.475064
• Log P: 4.5088606
• Molar Refractivity: 103.8438 cm^3
• Polarizability: 35.27467 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds