3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide

C13H11FN4O2S2 — CID 75490284

IUPAC3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nn3c(-c4cccc(F)c4)nnc3s2)C1
InChIInChI=1S/C13H11FN4O2S2/c14-10-3-1-2-8(6-10)11-15-16-13-18(11)17-12(21-13)9-4-5-22(19,20)7-9/h1-3,6,9H,4-5,7H2
InChIKeyHUEGVQQJCCEXKF-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.89
Rot. Bonds2

About 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide

3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide (PubChem CID 75490284) has the molecular formula C13H11FN4O2S2 and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
PubChem CID75490284
Molecular FormulaC13H11FN4O2S2
Molecular Weight338.39 g/mol
Exact Mass338.03
IUPAC Name3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nn3c(-c4cccc(F)c4)nnc3s2)C1
InChIInChI=1S/C13H11FN4O2S2/c14-10-3-1-2-8(6-10)11-15-16-13-18(11)17-12(21-13)9-4-5-22(19,20)7-9/h1-3,6,9H,4-5,7H2
InChIKeyHUEGVQQJCCEXKF-UHFFFAOYSA-N
XLogP1.89
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide (CID 75490284) is 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2nn3c(-c4cccc(F)c4)nnc3s2)C1.
What is the InChIKey of 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The InChIKey is HUEGVQQJCCEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S2/c14-10-3-1-2-8(6-10)11-15-16-13-18(11)17-12(21-13)9-4-5-22(19,20)7-9/h1-3,6,9H,4-5,7H2.
What are the key properties of 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide has a molecular weight of 338.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 75490284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).