6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C18H21N5O3S — CID 135680575

IUPAC6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCCOc1ccc(C(=O)CSc2nnc3[nH]c(=O)c(C(C)(C)C)nn23)cc1
InChIInChI=1S/C18H21N5O3S/c1-5-26-12-8-6-11(7-9-12)13(24)10-27-17-21-20-16-19-15(25)14(18(2,3)4)22-23(16)17/h6-9H,5,10H2,1-4H3,(H,19,20,25)
InChIKeyROPUBZKECHJONU-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.48
Rot. Bonds6

About 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135680575) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135680575
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCCOc1ccc(C(=O)CSc2nnc3[nH]c(=O)c(C(C)(C)C)nn23)cc1
InChIInChI=1S/C18H21N5O3S/c1-5-26-12-8-6-11(7-9-12)13(24)10-27-17-21-20-16-19-15(25)14(18(2,3)4)22-23(16)17/h6-9H,5,10H2,1-4H3,(H,19,20,25)
InChIKeyROPUBZKECHJONU-UHFFFAOYSA-N
XLogP2.48
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

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
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135906712
6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680489
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
N-(4-ethoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680629
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
6-(4-chlorophenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680510
6-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4050692
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980909
7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 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) is 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CCOc1ccc(C(=O)CSc2nnc3[nH]c(=O)c(C(C)(C)C)nn23)cc1.
What is the InChIKey of 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is ROPUBZKECHJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-5-26-12-8-6-11(7-9-12)13(24)10-27-17-21-20-16-19-15(25)14(18(2,3)4)22-23(16)17/h6-9H,5,10H2,1-4H3,(H,19,20,25).
What are the key properties of 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 387.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135680575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).