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

C14H13F3N4OS2 — CID 2822338

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIInChI=1S/C14H13F3N4OS2/c1-20-11(18-19-13(20)23-2)6-21-9-5-8(14(15,16)17)3-4-10(9)24-7-12(21)22/h3-5H,6-7H2,1-2H3
InChIKeyRXUCUIUBLOCFBK-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.19
Rot. Bonds3

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

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 2822338) has the molecular formula C14H13F3N4OS2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID2822338
Molecular FormulaC14H13F3N4OS2
Molecular Weight374.41 g/mol
Exact Mass374.05
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIInChI=1S/C14H13F3N4OS2/c1-20-11(18-19-13(20)23-2)6-21-9-5-8(14(15,16)17)3-4-10(9)24-7-12(21)22/h3-5H,6-7H2,1-2H3
InChIKeyRXUCUIUBLOCFBK-UHFFFAOYSA-N
XLogP3.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 2822338) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is RXUCUIUBLOCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS2/c1-20-11(18-19-13(20)23-2)6-21-9-5-8(14(15,16)17)3-4-10(9)24-7-12(21)22/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 374.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 2822338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).