2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C17H11F3N4OS2 — CID 1361280

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)10-5-6-14-12(7-10)24(11-3-1-2-4-13(11)27-14)15(25)8-26-16-21-9-22-23-16/h1-7,9H,8H2,(H,21,22,23)
InChIKeyKVEQXOIUQDVPSA-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.75
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 1361280) has the molecular formula C17H11F3N4OS2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID1361280
Molecular FormulaC17H11F3N4OS2
Molecular Weight408.43 g/mol
Exact Mass408.03
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3N4OS2/c18-17(19,20)10-5-6-14-12(7-10)24(11-3-1-2-4-13(11)27-14)15(25)8-26-16-21-9-22-23-16/h1-7,9H,8H2,(H,21,22,23)
InChIKeyKVEQXOIUQDVPSA-UHFFFAOYSA-N
XLogP4.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 1361280) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is KVEQXOIUQDVPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS2/c18-17(19,20)10-5-6-14-12(7-10)24(11-3-1-2-4-13(11)27-14)15(25)8-26-16-21-9-22-23-16/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 408.43 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 1361280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).