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

C15H16Cl2N4O5S — CID 11144582

IUPAC(1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C15H16Cl2N4O5S/c16-6-1-2-7(8(17)3-6)9-5-27-15-19-18-14(21(15)20-9)13(26)12(25)11(24)10(23)4-22/h1-3,10-13,22-26H,4-5H2/t10-,11-,12+,13-/m1/s1
InChIKeyBETAHCBYNXVMHK-FVCCEPFGSA-N
MW435.29 g/mol
LogP0.05
Rot. Bonds6

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

(1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol (PubChem CID 11144582) has the molecular formula C15H16Cl2N4O5S and a molecular weight of 435.29 g/mol. Its IUPAC name is (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol
PubChem CID11144582
Molecular FormulaC15H16Cl2N4O5S
Molecular Weight435.29 g/mol
Exact Mass434.02
IUPAC Name(1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C15H16Cl2N4O5S/c16-6-1-2-7(8(17)3-6)9-5-27-15-19-18-14(21(15)20-9)13(26)12(25)11(24)10(23)4-22/h1-3,10-13,22-26H,4-5H2/t10-,11-,12+,13-/m1/s1
InChIKeyBETAHCBYNXVMHK-FVCCEPFGSA-N
XLogP0.05
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol (CID 11144582) is (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2.
What is the InChIKey of (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol?
The InChIKey is BETAHCBYNXVMHK-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H16Cl2N4O5S/c16-6-1-2-7(8(17)3-6)9-5-27-15-19-18-14(21(15)20-9)13(26)12(25)11(24)10(23)4-22/h1-3,10-13,22-26H,4-5H2/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol?
(1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol has a molecular weight of 435.29 g/mol, XLogP of 0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 11144582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).