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

C16H11ClN4OS2 — CID 1119538

IUPAC1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClN4OS2/c17-10-5-6-14-12(7-10)21(11-3-1-2-4-13(11)24-14)15(22)8-23-16-18-9-19-20-16/h1-7,9H,8H2,(H,18,19,20)
InChIKeyNXCVLSSRHZFJHI-UHFFFAOYSA-N
MW374.88 g/mol
LogP4.38
Rot. Bonds3

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

1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 1119538) has the molecular formula C16H11ClN4OS2 and a molecular weight of 374.88 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID1119538
Molecular FormulaC16H11ClN4OS2
Molecular Weight374.88 g/mol
Exact Mass374.01
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClN4OS2/c17-10-5-6-14-12(7-10)21(11-3-1-2-4-13(11)24-14)15(22)8-23-16-18-9-19-20-16/h1-7,9H,8H2,(H,18,19,20)
InChIKeyNXCVLSSRHZFJHI-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 2339452
N-(2-phenylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343419
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
1-(2-Chloro-10-phenothiazinyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 1205193
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2366062
10-((4H-1,2,4-Triazol-3-ylthio)acetyl)-10H-phenothiazine hydrochloride
CID 45054227
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1108486
2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
CID 9290078
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenothiazin-10-yl)ethanone
CID 24359090
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 39977223
2-[(1-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1143968

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 1119538) is 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is NXCVLSSRHZFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS2/c17-10-5-6-14-12(7-10)21(11-3-1-2-4-13(11)24-14)15(22)8-23-16-18-9-19-20-16/h1-7,9H,8H2,(H,18,19,20).
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 374.88 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 1119538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).