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

C20H18Cl2N4O2S — CID 54579981

IUPAC8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-25-17(23-24-20(25)29-12-13-6-8-14(21)9-7-13)10-26-16-5-3-4-15(22)19(16)28-11-18(26)27/h3-9H,2,10-12H2,1H3
InChIKeyCMTMTAWDHJYJFH-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.82
Rot. Bonds6

About 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54579981) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54579981
Molecular FormulaC20H18Cl2N4O2S
Molecular Weight449.36 g/mol
Exact Mass448.05
IUPAC Name8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-25-17(23-24-20(25)29-12-13-6-8-14(21)9-7-13)10-26-16-5-3-4-15(22)19(16)28-11-18(26)27/h3-9H,2,10-12H2,1H3
InChIKeyCMTMTAWDHJYJFH-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

Analyze 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6,8-dichloro-4-((5-(4-chlorophenethyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 52918252
6,8-dichloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 52918253
6-chloro-4-((5-(4-chlorophenethyl)-4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54579982
6,8-dichloro-4-((5-((4-chlorophenoxy)methyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580870
rac-6,8-dichloro-4-((5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580873
6-chloro-4-((5-(4-chlorophenethyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580976
6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580977
rac-6,8-dichloro-4-((5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54581929
4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54581992
8-amino-6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54582851
N-(6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)-N-(methylsulfonyl)methanesulfonamide
CID 54582852
6-chloro-4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54582930

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54579981) is 8-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 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is CMTMTAWDHJYJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-2-25-17(23-24-20(25)29-12-13-6-8-14(21)9-7-13)10-26-16-5-3-4-15(22)19(16)28-11-18(26)27/h3-9H,2,10-12H2,1H3.
What are the key properties of 8-chloro-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
8-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 8-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 54579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).