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

C25H18ClF3N4OS2 — CID 54584874

IUPAC4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C25H18ClF3N4OS2/c26-18-9-6-16(7-10-18)14-36-24-31-30-22(33(24)19-4-2-1-3-5-19)13-32-20-12-17(25(27,28)29)8-11-21(20)35-15-23(32)34/h1-12H,13-15H2
InChIKeyQURMJODEXOHWMO-UHFFFAOYSA-N
MW547.03 g/mol
LogP6.87
Rot. Bonds6

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

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 54584874) has the molecular formula C25H18ClF3N4OS2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID54584874
Molecular FormulaC25H18ClF3N4OS2
Molecular Weight547.03 g/mol
Exact Mass546.06
IUPAC Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C25H18ClF3N4OS2/c26-18-9-6-16(7-10-18)14-36-24-31-30-22(33(24)19-4-2-1-3-5-19)13-32-20-12-17(25(27,28)29)8-11-21(20)35-15-23(32)34/h1-12H,13-15H2
InChIKeyQURMJODEXOHWMO-UHFFFAOYSA-N
XLogP6.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 2822337
CID 2822337
CID 54582928
CID 54582928
CID 2822340
CID 2822340
CID 54581991
CID 54581991
CID 54585841
CID 54585841
CID 3869136
CID 3869136
CID 4585418
CID 4585418
CID 2822336
CID 2822336
CID 2822338
CID 2822338
CID 1826813
CID 1826813
CID 2822339
CID 2822339
CID 2822344
CID 2822344

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 54584874) is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-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-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is QURMJODEXOHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4OS2/c26-18-9-6-16(7-10-18)14-36-24-31-30-22(33(24)19-4-2-1-3-5-19)13-32-20-12-17(25(27,28)29)8-11-21(20)35-15-23(32)34/h1-12H,13-15H2.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 547.03 g/mol, XLogP of 6.87, 6 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-phenyl-1,2,4-triazol-3-yl]methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 54584874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).