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

C17H18N4O3S2 — CID 7519951

IUPAC7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1
InChIInChI=1S/C17H18N4O3S2/c1-17(2,3)12(22)9-25-16-20-21-14(23)13(18-19-15(21)26-16)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyOUUBXEMWAOWFFB-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.93
Rot. Bonds5

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

7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519951) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[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)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519951
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1
InChIInChI=1S/C17H18N4O3S2/c1-17(2,3)12(22)9-25-16-20-21-14(23)13(18-19-15(21)26-16)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyOUUBXEMWAOWFFB-UHFFFAOYSA-N
XLogP2.93
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.93
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)-[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)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519951) is 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[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)-[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)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(-c2nnc3sc(SCC(=O)C(C)(C)C)nn3c2=O)cc1.
What is the InChIKey of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is OUUBXEMWAOWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-17(2,3)12(22)9-25-16-20-21-14(23)13(18-19-15(21)26-16)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 390.49 g/mol, XLogP of 2.93, 5 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)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).