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

C19H15N5O2S — CID 135680489

IUPAC6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(-c2nn3c(SCC(=O)c4ccccc4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C19H15N5O2S/c1-12-7-9-14(10-8-12)16-17(26)20-18-21-22-19(24(18)23-16)27-11-15(25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,26)
InChIKeyACURWSGYMKOOKC-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.76
Rot. Bonds5

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

6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135680489) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135680489
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(-c2nn3c(SCC(=O)c4ccccc4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C19H15N5O2S/c1-12-7-9-14(10-8-12)16-17(26)20-18-21-22-19(24(18)23-16)27-11-15(25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,26)
InChIKeyACURWSGYMKOOKC-UHFFFAOYSA-N
XLogP2.76
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-methylphenyl)-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-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680510
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-(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
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
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
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
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-phenylethanone
CID 41160498
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
2-[2-(4-methylphenyl)-2-oxoethyl]-6,7-diphenyl-4H-imidazo[1,2-b][1,2,4]triazin-3-one
CID 135399557

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135680489) is 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1ccc(-c2nn3c(SCC(=O)c4ccccc4)nnc3[nH]c2=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is ACURWSGYMKOOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-12-7-9-14(10-8-12)16-17(26)20-18-21-22-19(24(18)23-16)27-11-15(25)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,26).
What are the key properties of 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 377.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135680489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).