(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol

C24H22N8O6S2 — CID 10393462

IUPAC(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
SMILESCOc1ccc(-c2nnc3sc([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c4nn5c(-c6ccc(OC)cc6)nnc5s4)nn23)cc1
InChIInChI=1S/C24H22N8O6S2/c1-37-13-7-3-11(4-8-13)19-25-27-23-31(19)29-21(39-23)17(35)15(33)16(34)18(36)22-30-32-20(26-28-24(32)40-22)12-5-9-14(38-2)10-6-12/h3-10,15-18,33-36H,1-2H3/t15-,16+,17+,18-
InChIKeyIRWSSCFSIOARGB-FZDBZEDMSA-N
MW582.62 g/mol
LogP1.52
Rot. Bonds9

About (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol

(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol (PubChem CID 10393462) has the molecular formula C24H22N8O6S2 and a molecular weight of 582.62 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
PubChem CID10393462
Molecular FormulaC24H22N8O6S2
Molecular Weight582.62 g/mol
Exact Mass582.11
IUPAC Name(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
SMILESCOc1ccc(-c2nnc3sc([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c4nn5c(-c6ccc(OC)cc6)nnc5s4)nn23)cc1
InChIInChI=1S/C24H22N8O6S2/c1-37-13-7-3-11(4-8-13)19-25-27-23-31(19)29-21(39-23)17(35)15(33)16(34)18(36)22-30-32-20(26-28-24(32)40-22)12-5-9-14(38-2)10-6-12/h3-10,15-18,33-36H,1-2H3/t15-,16+,17+,18-
InChIKeyIRWSSCFSIOARGB-FZDBZEDMSA-N
XLogP1.52
TPSA185.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol with MolForge

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Related Compounds

3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940
2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
CID 51421107
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841813
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
CID 166340264
6-cyclohexyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932850
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol (CID 10393462) is (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol is COc1ccc(-c2nnc3sc([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c4nn5c(-c6ccc(OC)cc6)nnc5s4)nn23)cc1.
What is the InChIKey of (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol?
The InChIKey is IRWSSCFSIOARGB-FZDBZEDMSA-N. The full InChI is InChI=1S/C24H22N8O6S2/c1-37-13-7-3-11(4-8-13)19-25-27-23-31(19)29-21(39-23)17(35)15(33)16(34)18(36)22-30-32-20(26-28-24(32)40-22)12-5-9-14(38-2)10-6-12/h3-10,15-18,33-36H,1-2H3/t15-,16+,17+,18-.
What are the key properties of (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol has a molecular weight of 582.62 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 10393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).