2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C25H19F3N4OS2 — CID 3142471

IUPAC2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)n2C)cc1
InChIInChI=1S/C25H19F3N4OS2/c1-15-7-9-16(10-8-15)23-29-30-24(31(23)2)34-14-22(33)32-18-5-3-4-6-20(18)35-21-12-11-17(13-19(21)32)25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyZWVHFLYDZYZTTD-UHFFFAOYSA-N
MW512.58 g/mol
LogP6.73
Rot. Bonds4

About 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 3142471) has the molecular formula C25H19F3N4OS2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID3142471
Molecular FormulaC25H19F3N4OS2
Molecular Weight512.58 g/mol
Exact Mass512.10
IUPAC Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)n2C)cc1
InChIInChI=1S/C25H19F3N4OS2/c1-15-7-9-16(10-8-15)23-29-30-24(31(23)2)34-14-22(33)32-18-5-3-4-6-20(18)35-21-12-11-17(13-19(21)32)25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyZWVHFLYDZYZTTD-UHFFFAOYSA-N
XLogP6.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 3142471) is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is ZWVHFLYDZYZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4OS2/c1-15-7-9-16(10-8-15)23-29-30-24(31(23)2)34-14-22(33)32-18-5-3-4-6-20(18)35-21-12-11-17(13-19(21)32)25(26,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 512.58 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 3142471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).