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

C14H10N4O3S — CID 937977

IUPAC4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O
InChIInChI=1S/C14H10N4O3S/c19-10-4-3-8(6-11(10)20)9-7-22-14-16-15-13(18(14)17-9)12-2-1-5-21-12/h1-6,19-20H,7H2
InChIKeyDDUUUIHMOYDWLN-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.31
Rot. Bonds2

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

4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (PubChem CID 937977) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
PubChem CID937977
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
SMILESOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O
InChIInChI=1S/C14H10N4O3S/c19-10-4-3-8(6-11(10)20)9-7-22-14-16-15-13(18(14)17-9)12-2-1-5-21-12/h1-6,19-20H,7H2
InChIKeyDDUUUIHMOYDWLN-UHFFFAOYSA-N
XLogP2.31
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol (CID 937977) is 4-[3-(furan-2-yl)-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-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O.
What is the InChIKey of 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
The InChIKey is DDUUUIHMOYDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-10-4-3-8(6-11(10)20)9-7-22-14-16-15-13(18(14)17-9)12-2-1-5-21-12/h1-6,19-20H,7H2.
What are the key properties of 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol?
4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol has a molecular weight of 314.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 937977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).