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

C14H15N5O2S — CID 82554635

IUPAC3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCOc1ccc(Cc2nnc3sc(NC)nn3c2=O)cc1
InChIInChI=1S/C14H15N5O2S/c1-3-21-10-6-4-9(5-7-10)8-11-12(20)19-14(17-16-11)22-13(15-2)18-19/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyOYGLUFGHMXGYRO-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.58
Rot. Bonds5

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

3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554635) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554635
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCOc1ccc(Cc2nnc3sc(NC)nn3c2=O)cc1
InChIInChI=1S/C14H15N5O2S/c1-3-21-10-6-4-9(5-7-10)8-11-12(20)19-14(17-16-11)22-13(15-2)18-19/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyOYGLUFGHMXGYRO-UHFFFAOYSA-N
XLogP1.58
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-ethoxyphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554724
4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 96708253
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520069
4-ethoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247073
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18580811
4-ethoxy-N-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517810
2-(4-ethylphenoxy)-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 53095747
7-(methylamino)-3-(1-methylindol-3-yl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554644
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554635) is 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CCOc1ccc(Cc2nnc3sc(NC)nn3c2=O)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is OYGLUFGHMXGYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-3-21-10-6-4-9(5-7-10)8-11-12(20)19-14(17-16-11)22-13(15-2)18-19/h4-7H,3,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 317.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).