3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C14H11ClF2N4O — CID 66996392

IUPAC3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C14H11ClF2N4O/c15-11-3-1-2-10(6-11)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h1-6,9H,7-8H2
InChIKeyBUPMTQXOUNEYNB-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.55
Rot. Bonds3

About 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 66996392) has the molecular formula C14H11ClF2N4O and a molecular weight of 324.72 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID66996392
Molecular FormulaC14H11ClF2N4O
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C14H11ClF2N4O/c15-11-3-1-2-10(6-11)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h1-6,9H,7-8H2
InChIKeyBUPMTQXOUNEYNB-UHFFFAOYSA-N
XLogP2.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 66996392) is 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is O=C(C=Cn1cnc(-c2cccc(Cl)c2)n1)N1CC(F)(F)C1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is BUPMTQXOUNEYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4O/c15-11-3-1-2-10(6-11)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h1-6,9H,7-8H2.
What are the key properties of 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 324.72 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 66996392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).