6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C18H15N5O3S2 — CID 135680566

IUPAC6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(Cc2nn3c(SCC(=O)c4cccs4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C18H15N5O3S2/c1-26-12-6-4-11(5-7-12)9-13-16(25)19-17-20-21-18(23(17)22-13)28-10-14(24)15-3-2-8-27-15/h2-8H,9-10H2,1H3,(H,19,20,25)
InChIKeyHPQXNSKJYRDURG-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.45
Rot. Bonds7

About 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135680566) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135680566
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(Cc2nn3c(SCC(=O)c4cccs4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C18H15N5O3S2/c1-26-12-6-4-11(5-7-12)9-13-16(25)19-17-20-21-18(23(17)22-13)28-10-14(24)15-3-2-8-27-15/h2-8H,9-10H2,1H3,(H,19,20,25)
InChIKeyHPQXNSKJYRDURG-UHFFFAOYSA-N
XLogP2.45
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135884032
N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870225
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
6-[(3,4-dimethoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680570
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135906706
6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
CID 1284643
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135680566) is 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is COc1ccc(Cc2nn3c(SCC(=O)c4cccs4)nnc3[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is HPQXNSKJYRDURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-26-12-6-4-11(5-7-12)9-13-16(25)19-17-20-21-18(23(17)22-13)28-10-14(24)15-3-2-8-27-15/h2-8H,9-10H2,1H3,(H,19,20,25).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 413.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135680566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).