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

C14H14Cl2N4O4S — CID 24997852

IUPAC(1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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)cc1Cl)CS2
InChIInChI=1S/C14H14Cl2N4O4S/c15-6-1-2-7(8(16)3-6)9-5-25-14-18-17-13(20(14)19-9)12(24)11(23)10(22)4-21/h1-3,10-12,21-24H,4-5H2/t10-,11-,12-/m1/s1
InChIKeyNKLAPTTZGFCUKT-IJLUTSLNSA-N
MW405.26 g/mol
LogP0.69
Rot. Bonds5

About (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (PubChem CID 24997852) has the molecular formula C14H14Cl2N4O4S and a molecular weight of 405.26 g/mol. Its IUPAC name is (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
PubChem CID24997852
Molecular FormulaC14H14Cl2N4O4S
Molecular Weight405.26 g/mol
Exact Mass404.01
IUPAC Name(1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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)cc1Cl)CS2
InChIInChI=1S/C14H14Cl2N4O4S/c15-6-1-2-7(8(16)3-6)9-5-25-14-18-17-13(20(14)19-9)12(24)11(23)10(22)4-21/h1-3,10-12,21-24H,4-5H2/t10-,11-,12-/m1/s1
InChIKeyNKLAPTTZGFCUKT-IJLUTSLNSA-N
XLogP0.69
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (CID 24997852) is (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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)cc1Cl)CS2.
What is the InChIKey of (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol?
The InChIKey is NKLAPTTZGFCUKT-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H14Cl2N4O4S/c15-6-1-2-7(8(16)3-6)9-5-25-14-18-17-13(20(14)19-9)12(24)11(23)10(22)4-21/h1-3,10-12,21-24H,4-5H2/t10-,11-,12-/m1/s1.
What are the key properties of (1S,2S,3R)-1-[6-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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 405.26 g/mol, XLogP of 0.69, 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-(2,4-dichlorophenyl)-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 24997852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).