1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H15N5OS2 — CID 3161714

IUPAC1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccn2)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15N5OS2/c27-19(13-28-21-23-20(24-25-21)14-7-5-6-12-22-14)26-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)26/h1-12H,13H2,(H,23,24,25)
InChIKeyOCCWVBAJRAQPEY-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.79
Rot. Bonds4

About 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3161714) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3161714
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC Name1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccn2)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15N5OS2/c27-19(13-28-21-23-20(24-25-21)14-7-5-6-12-22-14)26-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)26/h1-12H,13H2,(H,23,24,25)
InChIKeyOCCWVBAJRAQPEY-UHFFFAOYSA-N
XLogP4.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 124506830
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 40663175
1-phenothiazin-10-yl-2-quinoxalin-2-ylsulfanylethanone
CID 20788144
N-[(1-phenylcyclopentyl)methyl]-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86964804
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 16765235
2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 126391000
(2R)-2-phenyl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 95629343
N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178331
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8848588
1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 55737674
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 684403

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3161714) is 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccn2)n1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is OCCWVBAJRAQPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS2/c27-19(13-28-21-23-20(24-25-21)14-7-5-6-12-22-14)26-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)26/h1-12H,13H2,(H,23,24,25).
What are the key properties of 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 417.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3161714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).