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

C16H12N4OS2 — CID 736364

IUPAC1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12N4OS2/c21-15(9-22-16-17-10-18-19-16)20-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)20/h1-8,10H,9H2,(H,17,18,19)
InChIKeyZYUVYTKCXIOVEZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.73
Rot. Bonds3

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

1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 736364) has the molecular formula C16H12N4OS2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID736364
Molecular FormulaC16H12N4OS2
Molecular Weight340.43 g/mol
Exact Mass340.05
IUPAC Name1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12N4OS2/c21-15(9-22-16-17-10-18-19-16)20-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)20/h1-8,10H,9H2,(H,17,18,19)
InChIKeyZYUVYTKCXIOVEZ-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1130105
2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
N',N'-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetohydrazide
CID 2342815
N-(2-phenylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343419
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2343526
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4272280
10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1021305
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2366062
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1038329
10-((4H-1,2,4-Triazol-3-ylthio)acetyl)-10H-phenothiazine hydrochloride
CID 45054227

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 736364) is 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is ZYUVYTKCXIOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2/c21-15(9-22-16-17-10-18-19-16)20-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)20/h1-8,10H,9H2,(H,17,18,19).
What are the key properties of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 340.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 736364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).