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

C22H15ClN4OS2 — CID 1118766

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H15ClN4OS2/c23-15-8-2-1-7-14(15)21-24-22(26-25-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25,26)
InChIKeyRBKCRBFTNLCONP-UHFFFAOYSA-N
MW450.98 g/mol
LogP6.05
Rot. Bonds4

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

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1118766) has the molecular formula C22H15ClN4OS2 and a molecular weight of 450.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1118766
Molecular FormulaC22H15ClN4OS2
Molecular Weight450.98 g/mol
Exact Mass450.04
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H15ClN4OS2/c23-15-8-2-1-7-14(15)21-24-22(26-25-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25,26)
InChIKeyRBKCRBFTNLCONP-UHFFFAOYSA-N
XLogP6.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.98
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 684784
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 2301970
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(4-phenylpiperazin-1-YL)ethan-1-one
CID 16030196
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1517219
1-Phenothiazin-10-yl-2-(5-p-tolyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1329792
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16030214
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-[4-(4-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16030248
2-{4-Amino-5-[3-(4-fluorophenyl)pyrazol-5-yl](1,2,4-triazol-3-ylthio)}-1-(2-ch lorophenothiazin-10-yl)ethan-1-one
CID 24211590
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(3-fluorophenyl)acetamide
CID 22579652
2-[[5-(2-Chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898603
4-[(2-chloro-6-fluorophenyl)methyl]-6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,4-benzothiazin-3-one
CID 156871869
6-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-benzothiazin-3-one
CID 156871903

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1118766) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is RBKCRBFTNLCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS2/c23-15-8-2-1-7-14(15)21-24-22(26-25-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25,26).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 450.98 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1118766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).