2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone

C25H22N4OS2 — CID 2975287

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22N4OS2/c1-2-28-23(16-18-10-4-3-5-11-18)26-27-25(28)31-17-24(30)29-19-12-6-8-14-21(19)32-22-15-9-7-13-20(22)29/h3-15H,2,16-17H2,1H3
InChIKeyYCEIXWYREMLGAQ-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.81
Rot. Bonds6

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2975287) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2975287
Molecular FormulaC25H22N4OS2
Molecular Weight458.61 g/mol
Exact Mass458.12
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22N4OS2/c1-2-28-23(16-18-10-4-3-5-11-18)26-27-25(28)31-17-24(30)29-19-12-6-8-14-21(19)32-22-15-9-7-13-20(22)29/h3-15H,2,16-17H2,1H3
InChIKeyYCEIXWYREMLGAQ-UHFFFAOYSA-N
XLogP5.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 2975287) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is YCEIXWYREMLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c1-2-28-23(16-18-10-4-3-5-11-18)26-27-25(28)31-17-24(30)29-19-12-6-8-14-21(19)32-22-15-9-7-13-20(22)29/h3-15H,2,16-17H2,1H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 458.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2975287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).