(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol

C16H19ClN4O6S — CID 16748895

IUPAC(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C16H19ClN4O6S/c17-8-3-1-7(2-4-8)9-6-28-16-19-18-15(21(16)20-9)14(27)13(26)12(25)11(24)10(23)5-22/h1-4,10-14,22-27H,5-6H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJRWSQUZCNUXLNH-RGDJUOJXSA-N
MW430.87 g/mol
LogP-1.24
Rot. Bonds7

About (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol

(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 16748895) has the molecular formula C16H19ClN4O6S and a molecular weight of 430.87 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID16748895
Molecular FormulaC16H19ClN4O6S
Molecular Weight430.87 g/mol
Exact Mass430.07
IUPAC Name(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C16H19ClN4O6S/c17-8-3-1-7(2-4-8)9-6-28-16-19-18-15(21(16)20-9)14(27)13(26)12(25)11(24)10(23)5-22/h1-4,10-14,22-27H,5-6H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyJRWSQUZCNUXLNH-RGDJUOJXSA-N
XLogP-1.24
TPSA164.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.87
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol (CID 16748895) is (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol?
The InChIKey is JRWSQUZCNUXLNH-RGDJUOJXSA-N. The full InChI is InChI=1S/C16H19ClN4O6S/c17-8-3-1-7(2-4-8)9-6-28-16-19-18-15(21(16)20-9)14(27)13(26)12(25)11(24)10(23)5-22/h1-4,10-14,22-27H,5-6H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol?
(1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol has a molecular weight of 430.87 g/mol, XLogP of -1.24, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 16748895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).