propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C19H23F3N4O3 — CID 53386131

About propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386131) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 53386131
• Molecular Formula: C19H23F3N4O3
• Molecular Weight: 412.41 g/mol
• Exact Mass: 412.17
• IUPAC Name: propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(OCCN(C)C)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C19H23F3N4O3/c1-13(2)29-17(27)5-6-26-12-23-18(24-26)14-9-15(19(20,21)22)11-16(10-14)28-8-7-25(3)4/h5-6,9-13H,7-8H2,1-4H3/b6-5-
• InChIKey: FBDMJEQMMRUJJV-WAYWQWQTSA-N
• XLogP: 3.33
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.41
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386131) is propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(OCCN(C)C)cc(C(F)(F)F)c2)n1.

What is the InChIKey of propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is FBDMJEQMMRUJJV-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-13(2)29-17(27)5-6-26-12-23-18(24-26)14-9-15(19(20,21)22)11-16(10-14)28-8-7-25(3)4/h5-6,9-13H,7-8H2,1-4H3/b6-5-.

What are the key properties of propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 412.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).