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

C20H13FN4OS — CID 135733008

IUPAC3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1-c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C20H13FN4OS/c21-15-7-5-12(6-8-15)17-11-27-20-23-22-19(25(20)24-17)16-9-13-3-1-2-4-14(13)10-18(16)26/h1-10,26H,11H2
InChIKeyQMZYOLPFXHVNBD-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.30
Rot. Bonds2

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

3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol (PubChem CID 135733008) has the molecular formula C20H13FN4OS and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol
PubChem CID135733008
Molecular FormulaC20H13FN4OS
Molecular Weight376.42 g/mol
Exact Mass376.08
IUPAC Name3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1-c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C20H13FN4OS/c21-15-7-5-12(6-8-15)17-11-27-20-23-22-19(25(20)24-17)16-9-13-3-1-2-4-14(13)10-18(16)26/h1-10,26H,11H2
InChIKeyQMZYOLPFXHVNBD-UHFFFAOYSA-N
XLogP4.30
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol?
The IUPAC name of 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol (CID 135733008) is 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol?
The canonical SMILES for 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol is Oc1cc2ccccc2cc1-c1nnc2n1N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol?
The InChIKey is QMZYOLPFXHVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4OS/c21-15-7-5-12(6-8-15)17-11-27-20-23-22-19(25(20)24-17)16-9-13-3-1-2-4-14(13)10-18(16)26/h1-10,26H,11H2.
What are the key properties of 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol?
3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol has a molecular weight of 376.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 135733008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).