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

C15H18N4O4S — CID 24998148

IUPAC(1S,2S,3R)-1-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
SMILESCc1ccc(C2=Nn3c(nnc3[C@H](O)[C@H](O)[C@H](O)CO)SC2)cc1
InChIInChI=1S/C15H18N4O4S/c1-8-2-4-9(5-3-8)10-7-24-15-17-16-14(19(15)18-10)13(23)12(22)11(21)6-20/h2-5,11-13,20-23H,6-7H2,1H3/t11-,12-,13-/m1/s1
InChIKeyINEIPLWARQAKKQ-JHJVBQTASA-N
MW350.40 g/mol
LogP-0.31
Rot. Bonds5

About (1S,2S,3R)-1-[6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (PubChem CID 24998148) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (1S,2S,3R)-1-[6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
PubChem CID24998148
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(1S,2S,3R)-1-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol
SMILESCc1ccc(C2=Nn3c(nnc3[C@H](O)[C@H](O)[C@H](O)CO)SC2)cc1
InChIInChI=1S/C15H18N4O4S/c1-8-2-4-9(5-3-8)10-7-24-15-17-16-14(19(15)18-10)13(23)12(22)11(21)6-20/h2-5,11-13,20-23H,6-7H2,1H3/t11-,12-,13-/m1/s1
InChIKeyINEIPLWARQAKKQ-JHJVBQTASA-N
XLogP-0.31
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S,3R)-1-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol 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 (1S,2S,3R)-1-[6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol (CID 24998148) is (1S,2S,3R)-1-[6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol is Cc1ccc(C2=Nn3c(nnc3[C@H](O)[C@H](O)[C@H](O)CO)SC2)cc1.
What is the InChIKey of (1S,2S,3R)-1-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]butane-1,2,3,4-tetrol?
The InChIKey is INEIPLWARQAKKQ-JHJVBQTASA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-8-2-4-9(5-3-8)10-7-24-15-17-16-14(19(15)18-10)13(23)12(22)11(21)6-20/h2-5,11-13,20-23H,6-7H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of (1S,2S,3R)-1-[6-(4-methylphenyl)-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-methylphenyl)-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 350.40 g/mol, XLogP of -0.31, 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-methylphenyl)-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 24998148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).