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

C16H13ClN4OS2 — CID 45054227

IUPAC1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride
SMILESCl.O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12N4OS2.ClH/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);1H
InChIKeyIHTSFUUYTPPEKI-UHFFFAOYSA-N
MW376.89 g/mol
LogP4.15
Rot. Bonds3

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

1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride (PubChem CID 45054227) has the molecular formula C16H13ClN4OS2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride
PubChem CID45054227
Molecular FormulaC16H13ClN4OS2
Molecular Weight376.89 g/mol
Exact Mass376.02
IUPAC Name1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride
SMILESCl.O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H12N4OS2.ClH/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);1H
InChIKeyIHTSFUUYTPPEKI-UHFFFAOYSA-N
XLogP4.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride (CID 45054227) is 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride is Cl.O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride?
The InChIKey is IHTSFUUYTPPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2.ClH/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);1H.
What are the key properties of 1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride?
1-phenothiazin-10-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 4.15, 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;hydrochloride is sourced from PubChem (CID 45054227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).