3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one

C16H10ClF7N4O — CID 123688640

About 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one

3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 123688640) has the molecular formula C16H10ClF7N4O and a molecular weight of 442.72 g/mol. Its IUPAC name is 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
• PubChem CID: 123688640
• Molecular Formula: C16H10ClF7N4O
• Molecular Weight: 442.72 g/mol
• Exact Mass: 442.04
• IUPAC Name: 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
• SMILES: O=C(C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1)N1CC(F)C1
• InChI: InChI=1S/C16H10ClF7N4O/c17-13-10(15(19,20)21)3-8(4-11(13)16(22,23)24)14-25-7-28(26-14)2-1-12(29)27-5-9(18)6-27/h1-4,7,9H,5-6H2
• InChIKey: JPKMREQJMOKXJM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one?

The IUPAC name of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one (CID 123688640) is 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one?

The canonical SMILES for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one is O=C(C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1)N1CC(F)C1.

What is the InChIKey of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one?

The InChIKey is JPKMREQJMOKXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF7N4O/c17-13-10(15(19,20)21)3-8(4-11(13)16(22,23)24)14-25-7-28(26-14)2-1-12(29)27-5-9(18)6-27/h1-4,7,9H,5-6H2.

What are the key properties of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one?

3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 442.72 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 123688640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).