3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one

C16H16ClF3N4O3S — CID 91814479

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one (PubChem CID 91814479) has the molecular formula C16H16ClF3N4O3S and a molecular weight of 436.84 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
• PubChem CID: 91814479
• Molecular Formula: C16H16ClF3N4O3S
• Molecular Weight: 436.84 g/mol
• Exact Mass: 436.06
• IUPAC Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
• SMILES: Cn1cnnc1S(=O)(=O)C1CN(C(=O)CCc2ccc(Cl)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C16H16ClF3N4O3S/c1-23-9-21-22-15(23)28(26,27)11-7-24(8-11)14(25)5-3-10-2-4-13(17)12(6-10)16(18,19)20/h2,4,6,9,11H,3,5,7-8H2,1H3
• InChIKey: HLBDYDHGRWRJOU-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.84
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one (CID 91814479) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one is Cn1cnnc1S(=O)(=O)C1CN(C(=O)CCc2ccc(Cl)c(C(F)(F)F)c2)C1.

What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?

The InChIKey is HLBDYDHGRWRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3S/c1-23-9-21-22-15(23)28(26,27)11-7-24(8-11)14(25)5-3-10-2-4-13(17)12(6-10)16(18,19)20/h2,4,6,9,11H,3,5,7-8H2,1H3.

What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one has a molecular weight of 436.84 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91814479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).