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

C13H10ClFN4O2S2 — CID 97496812

IUPAC(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](c2nn3c(-c4cccc(Cl)c4F)nnc3s2)C1
InChIInChI=1S/C13H10ClFN4O2S2/c14-9-3-1-2-8(10(9)15)11-16-17-13-19(11)18-12(22-13)7-4-5-23(20,21)6-7/h1-3,7H,4-6H2/t7-/m1/s1
InChIKeyJDBUOKUJWWFRAI-SSDOTTSWSA-N
MW372.83 g/mol
LogP2.55
Rot. Bonds2

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

(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide (PubChem CID 97496812) has the molecular formula C13H10ClFN4O2S2 and a molecular weight of 372.83 g/mol. Its IUPAC name is (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
PubChem CID97496812
Molecular FormulaC13H10ClFN4O2S2
Molecular Weight372.83 g/mol
Exact Mass371.99
IUPAC Name(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](c2nn3c(-c4cccc(Cl)c4F)nnc3s2)C1
InChIInChI=1S/C13H10ClFN4O2S2/c14-9-3-1-2-8(10(9)15)11-16-17-13-19(11)18-12(22-13)7-4-5-23(20,21)6-7/h1-3,7H,4-6H2/t7-/m1/s1
InChIKeyJDBUOKUJWWFRAI-SSDOTTSWSA-N
XLogP2.55
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide (CID 97496812) is (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](c2nn3c(-c4cccc(Cl)c4F)nnc3s2)C1.
What is the InChIKey of (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
The InChIKey is JDBUOKUJWWFRAI-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S2/c14-9-3-1-2-8(10(9)15)11-16-17-13-19(11)18-12(22-13)7-4-5-23(20,21)6-7/h1-3,7H,4-6H2/t7-/m1/s1.
What are the key properties of (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide?
(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide has a molecular weight of 372.83 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97496812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).