3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one

C20H19F3N4O2 — CID 157301333

IUPAC3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(CC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C20H19F3N4O2/c1-12-6-15(8-16(7-12)20(21,22)23)18-24-11-27(25-18)5-4-17(28)10-26-9-13(2)14(3)19(26)29/h4-8,11H,9-10H2,1-3H3/b5-4-
InChIKeyBBXZSGUEXWTRPY-PLNGDYQASA-N
MW404.39 g/mol
LogP3.49
Rot. Bonds5

About 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one

3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one (PubChem CID 157301333) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
PubChem CID157301333
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(CC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C20H19F3N4O2/c1-12-6-15(8-16(7-12)20(21,22)23)18-24-11-27(25-18)5-4-17(28)10-26-9-13(2)14(3)19(26)29/h4-8,11H,9-10H2,1-3H3/b5-4-
InChIKeyBBXZSGUEXWTRPY-PLNGDYQASA-N
XLogP3.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one?
The IUPAC name of 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one (CID 157301333) is 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one?
The canonical SMILES for 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one is CC1=C(C)C(=O)N(CC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one?
The InChIKey is BBXZSGUEXWTRPY-PLNGDYQASA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12-6-15(8-16(7-12)20(21,22)23)18-24-11-27(25-18)5-4-17(28)10-26-9-13(2)14(3)19(26)29/h4-8,11H,9-10H2,1-3H3/b5-4-.
What are the key properties of 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one?
3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one has a molecular weight of 404.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one is sourced from PubChem (CID 157301333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).