(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol

C14H16N4O4S — CID 24997850

IUPAC(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C14H16N4O4S/c19-6-10(20)11(21)12(22)13-15-16-14-18(13)17-9(7-23-14)8-4-2-1-3-5-8/h1-5,10-12,19-22H,6-7H2/t10-,11-,12-/m1/s1
InChIKeyFVZIZYKSIBIXAJ-IJLUTSLNSA-N
MW336.37 g/mol
LogP-0.62
Rot. Bonds5

About (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol

(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol (PubChem CID 24997850) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol
PubChem CID24997850
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C14H16N4O4S/c19-6-10(20)11(21)12(22)13-15-16-14-18(13)17-9(7-23-14)8-4-2-1-3-5-8/h1-5,10-12,19-22H,6-7H2/t10-,11-,12-/m1/s1
InChIKeyFVZIZYKSIBIXAJ-IJLUTSLNSA-N
XLogP-0.62
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol (CID 24997850) is (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@@H](O)c1nnc2n1N=C(c1ccccc1)CS2.
What is the InChIKey of (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol?
The InChIKey is FVZIZYKSIBIXAJ-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-6-10(20)11(21)12(22)13-15-16-14-18(13)17-9(7-23-14)8-4-2-1-3-5-8/h1-5,10-12,19-22H,6-7H2/t10-,11-,12-/m1/s1.
What are the key properties of (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol?
(1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol has a molecular weight of 336.37 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 24997850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).