4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one

C21H18ClF3N4O2S — CID 54581992

IUPAC4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2S/c1-2-28-18(26-27-20(28)32-12-13-3-6-15(22)7-4-13)10-29-16-9-14(21(23,24)25)5-8-17(16)31-11-19(29)30/h3-9H,2,10-12H2,1H3
InChIKeyWKOZDLUUWUFKNE-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.19
Rot. Bonds6

About 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one (PubChem CID 54581992) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one
PubChem CID54581992
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2S/c1-2-28-18(26-27-20(28)32-12-13-3-6-15(22)7-4-13)10-29-16-9-14(21(23,24)25)5-8-17(16)31-11-19(29)30/h3-9H,2,10-12H2,1H3
InChIKeyWKOZDLUUWUFKNE-UHFFFAOYSA-N
XLogP5.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one (CID 54581992) is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one is CCn1c(CN2C(=O)COc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The InChIKey is WKOZDLUUWUFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-2-28-18(26-27-20(28)32-12-13-3-6-15(22)7-4-13)10-29-16-9-14(21(23,24)25)5-8-17(16)31-11-19(29)30/h3-9H,2,10-12H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one has a molecular weight of 482.92 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 54581992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).