propan-2-yl (2Z)-3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}prop-2-enoate

• ChemBase ID: 313079
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: c1(cc(cc(c1)c1ncn(n1)/C=C\C(=O)OC(C)C)OC)C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1ncn(n1)/C=C\C(=O)OC(C)C
• InChI: InChI=1S/C16H16F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h4-10H,1-3H3/b5-4-
• InChIKey: NLNGWFLRRRYNIL-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2Z)-3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}prop-2-enoate
• IUPAC Traditional name: isopropyl (2Z)-3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}prop-2-enoate
• Synonyms: KPT-185

Database IDs

• CAS Number: 1333151-73-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9396987
• LogD (pH = 7.4): 3.9397118
• Log P: 3.939712
• Molar Refractivity: 106.9278 cm^3
• Polarizability: 31.8483 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CRM1

Product Information

• Salt Data: Free Base