1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

C22H19N5OS2 — CID 55737674

About 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 55737674) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
• PubChem CID: 55737674
• Molecular Formula: C22H19N5OS2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.10
• IUPAC Name: 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
• SMILES: Cc1nc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)nn2c(C)c1C
• InChI: InChI=1S/C22H19N5OS2/c1-13-14(2)23-21-24-22(25-27(21)15(13)3)29-12-20(28)26-16-8-4-6-10-18(16)30-19-11-7-5-9-17(19)26/h4-11H,12H2,1-3H3
• InChIKey: KLALJYSMOYHDPY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 63.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 55737674) is 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1nc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)nn2c(C)c1C.

What is the InChIKey of 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?

The InChIKey is KLALJYSMOYHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-13-14(2)23-21-24-22(25-27(21)15(13)3)29-12-20(28)26-16-8-4-6-10-18(16)30-19-11-7-5-9-17(19)26/h4-11H,12H2,1-3H3.

What are the key properties of 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?

1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 433.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 55737674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).