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

C14H12N4O3S2 — CID 7519950

IUPAC3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(SCC(C)=O)nn3c2=O)cc1
InChIInChI=1S/C14H12N4O3S2/c1-8(19)7-22-14-17-18-12(20)11(15-16-13(18)23-14)9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyKSJMXLIGZBQQLV-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.90
Rot. Bonds5

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

3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519950) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519950
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC Name3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(SCC(C)=O)nn3c2=O)cc1
InChIInChI=1S/C14H12N4O3S2/c1-8(19)7-22-14-17-18-12(20)11(15-16-13(18)23-14)9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyKSJMXLIGZBQQLV-UHFFFAOYSA-N
XLogP1.90
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519950) is 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(-c2nnc3sc(SCC(C)=O)nn3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is KSJMXLIGZBQQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c1-8(19)7-22-14-17-18-12(20)11(15-16-13(18)23-14)9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 348.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).