7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C18H20N4O3S2 — CID 7519970

IUPAC7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(Cc2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1
InChIInChI=1S/C18H20N4O3S2/c1-18(2,3)14(23)10-26-17-21-22-15(24)13(19-20-16(22)27-17)9-11-5-7-12(25-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyJUZKOXPLQBRGTK-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.85
Rot. Bonds6

About 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519970) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519970
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(Cc2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1
InChIInChI=1S/C18H20N4O3S2/c1-18(2,3)14(23)10-26-17-21-22-15(24)13(19-20-16(22)27-17)9-11-5-7-12(25-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyJUZKOXPLQBRGTK-UHFFFAOYSA-N
XLogP2.85
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519970) is 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(Cc2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1.
What is the InChIKey of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JUZKOXPLQBRGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-18(2,3)14(23)10-26-17-21-22-15(24)13(19-20-16(22)27-17)9-11-5-7-12(25-4)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 404.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).