4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

C20H15Cl2F3N4OS2 — CID 2822339

IUPAC4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4OS2/c1-28-17(26-27-19(28)32-9-11-2-4-13(21)7-14(11)22)8-29-15-6-12(20(23,24)25)3-5-16(15)31-10-18(29)30/h2-7H,8-10H2,1H3
InChIKeyILLZOAIUILLECS-UHFFFAOYSA-N
MW519.40 g/mol
LogP6.07
Rot. Bonds5

About 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822339) has the molecular formula C20H15Cl2F3N4OS2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822339
Molecular FormulaC20H15Cl2F3N4OS2
Molecular Weight519.40 g/mol
Exact Mass518.00
IUPAC Name4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4OS2/c1-28-17(26-27-19(28)32-9-11-2-4-13(21)7-14(11)22)8-29-15-6-12(20(23,24)25)3-5-16(15)31-10-18(29)30/h2-7H,8-10H2,1H3
InChIKeyILLZOAIUILLECS-UHFFFAOYSA-N
XLogP6.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822339) is 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is ILLZOAIUILLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4OS2/c1-28-17(26-27-19(28)32-9-11-2-4-13(21)7-14(11)22)8-29-15-6-12(20(23,24)25)3-5-16(15)31-10-18(29)30/h2-7H,8-10H2,1H3.
What are the key properties of 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 519.40 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).