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

C16H18Cl2N4O6S — CID 16748994

IUPAC(1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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)cc1Cl)CS2
InChIInChI=1S/C16H18Cl2N4O6S/c17-6-1-2-7(8(18)3-6)9-5-29-16-20-19-15(22(16)21-9)14(28)13(27)12(26)11(25)10(24)4-23/h1-3,10-14,23-28H,4-5H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyWVPZDXMKDBRAFC-RGDJUOJXSA-N
MW465.32 g/mol
LogP-0.59
Rot. Bonds7

About (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 16748994) has the molecular formula C16H18Cl2N4O6S and a molecular weight of 465.32 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID16748994
Molecular FormulaC16H18Cl2N4O6S
Molecular Weight465.32 g/mol
Exact Mass464.03
IUPAC Name(1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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)cc1Cl)CS2
InChIInChI=1S/C16H18Cl2N4O6S/c17-6-1-2-7(8(18)3-6)9-5-29-16-20-19-15(22(16)21-9)14(28)13(27)12(26)11(25)10(24)4-23/h1-3,10-14,23-28H,4-5H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyWVPZDXMKDBRAFC-RGDJUOJXSA-N
XLogP-0.59
TPSA164.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]hexane-1,2,3,4,5,6-hexol (CID 16748994) is (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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)cc1Cl)CS2.
What is the InChIKey of (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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 WVPZDXMKDBRAFC-RGDJUOJXSA-N. The full InChI is InChI=1S/C16H18Cl2N4O6S/c17-6-1-2-7(8(18)3-6)9-5-29-16-20-19-15(22(16)21-9)14(28)13(27)12(26)11(25)10(24)4-23/h1-3,10-14,23-28H,4-5H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 465.32 g/mol, XLogP of -0.59, 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-(2,4-dichlorophenyl)-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 16748994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).