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

C14H15ClN4O4S — CID 24997851

IUPAC(1S,2S,3R)-1-[6-(4-chlorophenyl)-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(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C14H15ClN4O4S/c15-8-3-1-7(2-4-8)9-6-24-14-17-16-13(19(14)18-9)12(23)11(22)10(21)5-20/h1-4,10-12,20-23H,5-6H2/t10-,11-,12-/m1/s1
InChIKeyRRZWGDAQKUWPLQ-IJLUTSLNSA-N
MW370.82 g/mol
LogP0.04
Rot. Bonds5

About (1S,2S,3R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (PubChem CID 24997851) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is (1S,2S,3R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
PubChem CID24997851
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC Name(1S,2S,3R)-1-[6-(4-chlorophenyl)-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(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C14H15ClN4O4S/c15-8-3-1-7(2-4-8)9-6-24-14-17-16-13(19(14)18-9)12(23)11(22)10(21)5-20/h1-4,10-12,20-23H,5-6H2/t10-,11-,12-/m1/s1
InChIKeyRRZWGDAQKUWPLQ-IJLUTSLNSA-N
XLogP0.04
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (CID 24997851) is (1S,2S,3R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(c1ccc(Cl)cc1)CS2.
What is the InChIKey of (1S,2S,3R)-1-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol?
The InChIKey is RRZWGDAQKUWPLQ-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H15ClN4O4S/c15-8-3-1-7(2-4-8)9-6-24-14-17-16-13(19(14)18-9)12(23)11(22)10(21)5-20/h1-4,10-12,20-23H,5-6H2/t10-,11-,12-/m1/s1.
What are the key properties of (1S,2S,3R)-1-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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 370.82 g/mol, XLogP of 0.04, 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-(4-chlorophenyl)-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 24997851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).