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

C20H18BrClN4O2S — CID 54584876

IUPAC7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-6-15(22)7-4-13)10-26-16-8-5-14(21)9-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3
InChIKeyPHVLYAUGMOWCOR-UHFFFAOYSA-N
MW493.81 g/mol
LogP4.93
Rot. Bonds6

About 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54584876) has the molecular formula C20H18BrClN4O2S and a molecular weight of 493.81 g/mol. Its IUPAC name is 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54584876
Molecular FormulaC20H18BrClN4O2S
Molecular Weight493.81 g/mol
Exact Mass492.00
IUPAC Name7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-6-15(22)7-4-13)10-26-16-8-5-14(21)9-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3
InChIKeyPHVLYAUGMOWCOR-UHFFFAOYSA-N
XLogP4.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.81
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54584876) is 7-bromo-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 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is PHVLYAUGMOWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2S/c1-2-25-18(23-24-20(25)29-12-13-3-6-15(22)7-4-13)10-26-16-8-5-14(21)9-17(16)28-11-19(26)27/h3-9H,2,10-12H2,1H3.
What are the key properties of 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 493.81 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54584876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).