6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C18H12ClN5O2S — CID 135680510

IUPAC6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)c(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIInChI=1S/C18H12ClN5O2S/c19-13-8-6-12(7-9-13)15-16(26)20-17-21-22-18(24(17)23-15)27-10-14(25)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,26)
InChIKeyGTGISXBDIWRIIW-UHFFFAOYSA-N
MW397.85 g/mol
LogP3.11
Rot. Bonds5

About 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135680510) has the molecular formula C18H12ClN5O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135680510
Molecular FormulaC18H12ClN5O2S
Molecular Weight397.85 g/mol
Exact Mass397.04
IUPAC Name6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)c(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIInChI=1S/C18H12ClN5O2S/c19-13-8-6-12(7-9-13)15-16(26)20-17-21-22-18(24(17)23-15)27-10-14(25)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,26)
InChIKeyGTGISXBDIWRIIW-UHFFFAOYSA-N
XLogP3.11
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680489
6-(4-chlorophenyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135853261
3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-(4-methylphenyl)-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680493
N-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870196
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
6-[[4-(4-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3573018
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680575
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135680510) is 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is O=C(CSc1nnc2[nH]c(=O)c(-c3ccc(Cl)cc3)nn12)c1ccccc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is GTGISXBDIWRIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S/c19-13-8-6-12(7-9-13)15-16(26)20-17-21-22-18(24(17)23-15)27-10-14(25)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,26).
What are the key properties of 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 397.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135680510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).