4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

C16H11FN4O2S — CID 3663215

IUPAC4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESOc1ccc(C2=Nn3c(nnc3-c3cccc(F)c3)SC2)cc1O
InChIInChI=1S/C16H11FN4O2S/c17-11-3-1-2-10(6-11)15-18-19-16-21(15)20-12(8-24-16)9-4-5-13(22)14(23)7-9/h1-7,22-23H,8H2
InChIKeyVQHCTUIUTAMPOX-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.85
Rot. Bonds2

About 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (PubChem CID 3663215) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
PubChem CID3663215
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESOc1ccc(C2=Nn3c(nnc3-c3cccc(F)c3)SC2)cc1O
InChIInChI=1S/C16H11FN4O2S/c17-11-3-1-2-10(6-11)15-18-19-16-21(15)20-12(8-24-16)9-4-5-13(22)14(23)7-9/h1-7,22-23H,8H2
InChIKeyVQHCTUIUTAMPOX-UHFFFAOYSA-N
XLogP2.85
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol 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

6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662965
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
Triazolothiadiazine, 34
CID 44142089
6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44142097
3-(2-fluorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44142101
Triazolothiadiazine, 37
CID 44143462
Triazolothiadiazine, 38
CID 44143463
6-[6-(3-Methoxyphenyl)-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-ylidene]-1-cyclohexa-2,4-dienone
CID 3244396

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (CID 3663215) is 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is Oc1ccc(C2=Nn3c(nnc3-c3cccc(F)c3)SC2)cc1O.
What is the InChIKey of 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The InChIKey is VQHCTUIUTAMPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c17-11-3-1-2-10(6-11)15-18-19-16-21(15)20-12(8-24-16)9-4-5-13(22)14(23)7-9/h1-7,22-23H,8H2.
What are the key properties of 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol has a molecular weight of 342.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 3663215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).