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

C20H18Cl2N4O2S — CID 54582930

IUPAC6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-5-14(21)6-4-13)10-26-16-9-15(22)7-8-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3
InChIKeyFRPXYKDTIVBVQL-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.82
Rot. Bonds6

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

6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54582930) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54582930
Molecular FormulaC20H18Cl2N4O2S
Molecular Weight449.36 g/mol
Exact Mass448.05
IUPAC Name6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-5-14(21)6-4-13)10-26-16-9-15(22)7-8-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3
InChIKeyFRPXYKDTIVBVQL-UHFFFAOYSA-N
XLogP4.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54582930) is 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is FRPXYKDTIVBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-5-14(21)6-4-13)10-26-16-9-15(22)7-8-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3.
What are the key properties of 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 449.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54582930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).