4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol

C16H14N6O2S — CID 135542015

IUPAC4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol
SMILESCN(C)c1ccc(-c2nnc3sc(-c4c(O)cncc4O)nn23)cc1
InChIInChI=1S/C16H14N6O2S/c1-21(2)10-5-3-9(4-6-10)14-18-19-16-22(14)20-15(25-16)13-11(23)7-17-8-12(13)24/h3-8,23-24H,1-2H3
InChIKeyDYATXSIXGDCIHN-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.39
Rot. Bonds3

About 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol

4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol (PubChem CID 135542015) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol
PubChem CID135542015
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol
SMILESCN(C)c1ccc(-c2nnc3sc(-c4c(O)cncc4O)nn23)cc1
InChIInChI=1S/C16H14N6O2S/c1-21(2)10-5-3-9(4-6-10)14-18-19-16-22(14)20-15(25-16)13-11(23)7-17-8-12(13)24/h3-8,23-24H,1-2H3
InChIKeyDYATXSIXGDCIHN-UHFFFAOYSA-N
XLogP2.39
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 4970267
2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991433
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 35074450
N,N-dimethyl-4-[6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 11840621
4-[6-[(Z)-2-(furan-2-yl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 92946530
N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40900999
6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313666
3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11713145
3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239862
6-(3,5-dichlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491583
3,5-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole
CID 71708446

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol?
The IUPAC name of 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol (CID 135542015) is 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol.
What is the SMILES notation for 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol?
The canonical SMILES for 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol is CN(C)c1ccc(-c2nnc3sc(-c4c(O)cncc4O)nn23)cc1.
What is the InChIKey of 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol?
The InChIKey is DYATXSIXGDCIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-21(2)10-5-3-9(4-6-10)14-18-19-16-22(14)20-15(25-16)13-11(23)7-17-8-12(13)24/h3-8,23-24H,1-2H3.
What are the key properties of 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol?
4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol has a molecular weight of 354.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol is sourced from PubChem (CID 135542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).