4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one

C17H15N5O4S — CID 16737620

IUPAC4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(O)[nH]c(=O)c4)nn23)cc1OC
InChIInChI=1S/C17H15N5O4S/c1-25-11-4-3-9(5-12(11)26-2)6-13-19-20-17-22(13)21-16(27-17)10-7-14(23)18-15(24)8-10/h3-5,7-8H,6H2,1-2H3,(H2,18,23,24)
InChIKeyKTINSBZOPFNGIZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP1.85
Rot. Bonds5

About 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one

4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one (PubChem CID 16737620) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one
PubChem CID16737620
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(O)[nH]c(=O)c4)nn23)cc1OC
InChIInChI=1S/C17H15N5O4S/c1-25-11-4-3-9(5-12(11)26-2)6-13-19-20-17-22(13)21-16(27-17)10-7-14(23)18-15(24)8-10/h3-5,7-8H,6H2,1-2H3,(H2,18,23,24)
InChIKeyKTINSBZOPFNGIZ-UHFFFAOYSA-N
XLogP1.85
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one with MolForge

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Related Compounds

6-(2,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338206
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338198
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16737954
3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16735005
3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239858
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 44615595
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one?
The IUPAC name of 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one (CID 16737620) is 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one is COc1ccc(Cc2nnc3sc(-c4cc(O)[nH]c(=O)c4)nn23)cc1OC.
What is the InChIKey of 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one?
The InChIKey is KTINSBZOPFNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-25-11-4-3-9(5-12(11)26-2)6-13-19-20-17-22(13)21-16(27-17)10-7-14(23)18-15(24)8-10/h3-5,7-8H,6H2,1-2H3,(H2,18,23,24).
What are the key properties of 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one?
4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one has a molecular weight of 385.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 16737620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).