7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H12N4O2S — CID 82554538

IUPAC7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3ccc(O)cc3)nn2c1=O
InChIInChI=1S/C13H12N4O2S/c1-8-12(19)17-13(15-14-8)20-11(16-17)7-4-9-2-5-10(18)6-3-9/h2-3,5-6,18H,4,7H2,1H3
InChIKeyLILUXZBVNAYYTI-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.35
Rot. Bonds3

About 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554538) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554538
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3ccc(O)cc3)nn2c1=O
InChIInChI=1S/C13H12N4O2S/c1-8-12(19)17-13(15-14-8)20-11(16-17)7-4-9-2-5-10(18)6-3-9/h2-3,5-6,18H,4,7H2,1H3
InChIKeyLILUXZBVNAYYTI-UHFFFAOYSA-N
XLogP1.35
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554538) is 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(CCc3ccc(O)cc3)nn2c1=O.
What is the InChIKey of 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is LILUXZBVNAYYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-12(19)17-13(15-14-8)20-11(16-17)7-4-9-2-5-10(18)6-3-9/h2-3,5-6,18H,4,7H2,1H3.
What are the key properties of 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 288.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).