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

C20H16ClF3N4OS2 — CID 2822337

IUPAC4-[[5-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C20H16ClF3N4OS2/c1-27-17(25-26-19(27)31-10-12-2-5-14(21)6-3-12)9-28-15-8-13(20(22,23)24)4-7-16(15)30-11-18(28)29/h2-8H,9-11H2,1H3
InChIKeyXCSRSXRUZPDJHS-UHFFFAOYSA-N
MW484.96 g/mol
LogP5.42
Rot. Bonds5

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

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822337) has the molecular formula C20H16ClF3N4OS2 and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822337
Molecular FormulaC20H16ClF3N4OS2
Molecular Weight484.96 g/mol
Exact Mass484.04
IUPAC Name4-[[5-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C20H16ClF3N4OS2/c1-27-17(25-26-19(27)31-10-12-2-5-14(21)6-3-12)9-28-15-8-13(20(22,23)24)4-7-16(15)30-11-18(28)29/h2-8H,9-11H2,1H3
InChIKeyXCSRSXRUZPDJHS-UHFFFAOYSA-N
XLogP5.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54582928
4-({4-methyl-5-[(2-oxopropyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 2822340
4-((5-(4-chlorobenzylthio)-4-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54581991
4-((5-(4-chlorobenzylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54584874
4-((5-(4-chlorobenzylthio)-4-isopropyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54585841
4-[(5-Benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822336
2-[[4-methyl-5-[(3-oxo-4H-1,4-benzothiazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2821890
4-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822338
4-[(4-Methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822342
2-[(4-Allyl-5-{[(4-methylphenyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3809929
3-((5-((4-chlorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 7113463

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822337) is 4-[[5-[(4-chlorophenyl)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-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)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)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is XCSRSXRUZPDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4OS2/c1-27-17(25-26-19(27)31-10-12-2-5-14(21)6-3-12)9-28-15-8-13(20(22,23)24)4-7-16(15)30-11-18(28)29/h2-8H,9-11H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 484.96 g/mol, XLogP of 5.42, 5 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-methyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).