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

C15H17ClN4O5S — CID 139069067

IUPAC(1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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)cc1)CS2
InChIInChI=1S/C15H17ClN4O5S/c16-8-3-1-7(2-4-8)9-6-26-15-18-17-14(20(15)19-9)13(25)12(24)11(23)10(22)5-21/h1-4,10-13,21-25H,5-6H2/t10-,11-,12+,13-/m1/s1
InChIKeyHKCDFMNNHSMKIP-FVCCEPFGSA-N
MW400.84 g/mol
LogP-0.60
Rot. Bonds6

About (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol (PubChem CID 139069067) has the molecular formula C15H17ClN4O5S and a molecular weight of 400.84 g/mol. Its IUPAC name is (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol
PubChem CID139069067
Molecular FormulaC15H17ClN4O5S
Molecular Weight400.84 g/mol
Exact Mass400.06
IUPAC Name(1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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)cc1)CS2
InChIInChI=1S/C15H17ClN4O5S/c16-8-3-1-7(2-4-8)9-6-26-15-18-17-14(20(15)19-9)13(25)12(24)11(23)10(22)5-21/h1-4,10-13,21-25H,5-6H2/t10-,11-,12+,13-/m1/s1
InChIKeyHKCDFMNNHSMKIP-FVCCEPFGSA-N
XLogP-0.60
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol (CID 139069067) is (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc1)CS2.
What is the InChIKey of (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pentane-1,2,3,4,5-pentol?
The InChIKey is HKCDFMNNHSMKIP-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H17ClN4O5S/c16-8-3-1-7(2-4-8)9-6-26-15-18-17-14(20(15)19-9)13(25)12(24)11(23)10(22)5-21/h1-4,10-13,21-25H,5-6H2/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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 400.84 g/mol, XLogP of -0.60, 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-(4-chlorophenyl)-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 139069067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).