[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol

C9H12N4O2S — CID 114356341

IUPAC[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
SMILESOCc1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C9H12N4O2S/c14-5-7-12-13-8(10-11-9(13)16-7)6-1-3-15-4-2-6/h6,14H,1-5H2
InChIKeyHSKHUFHJYNBEOB-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.57
Rot. Bonds2

About [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol

[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol (PubChem CID 114356341) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol.

Molecular Properties

Compound Name[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
PubChem CID114356341
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
SMILESOCc1nn2c(C3CCOCC3)nnc2s1
InChIInChI=1S/C9H12N4O2S/c14-5-7-12-13-8(10-11-9(13)16-7)6-1-3-15-4-2-6/h6,14H,1-5H2
InChIKeyHSKHUFHJYNBEOB-UHFFFAOYSA-N
XLogP0.57
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol?
The IUPAC name of [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol (CID 114356341) is [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol.
What is the SMILES notation for [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol?
The canonical SMILES for [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol is OCc1nn2c(C3CCOCC3)nnc2s1.
What is the InChIKey of [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol?
The InChIKey is HSKHUFHJYNBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c14-5-7-12-13-8(10-11-9(13)16-7)6-1-3-15-4-2-6/h6,14H,1-5H2.
What are the key properties of [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol?
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol has a molecular weight of 240.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol is sourced from PubChem (CID 114356341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).