2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C18H13F3N4OS2 — CID 1038329

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N4OS2/c1-24-10-22-23-17(24)27-9-16(26)25-12-4-2-3-5-14(12)28-15-7-6-11(8-13(15)25)18(19,20)21/h2-8,10H,9H2,1H3
InChIKeyFRASYVJPKXFTOX-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.76
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 1038329) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID1038329
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N4OS2/c1-24-10-22-23-17(24)27-9-16(26)25-12-4-2-3-5-14(12)28-15-7-6-11(8-13(15)25)18(19,20)21/h2-8,10H,9H2,1H3
InChIKeyFRASYVJPKXFTOX-UHFFFAOYSA-N
XLogP4.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone with MolForge

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Related Compounds

2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
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
2-(1-Methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1116811
4-[(5-Benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822336
4-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822338
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)butan-1-one
CID 3614251
2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2822344
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1108486
2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1361280
2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2822345
2-[[4-Methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3142471

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 1038329) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is Cn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is FRASYVJPKXFTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c1-24-10-22-23-17(24)27-9-16(26)25-12-4-2-3-5-14(12)28-15-7-6-11(8-13(15)25)18(19,20)21/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 422.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 1038329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).