6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H8Cl2N4S2 — CID 135638091

IUPAC6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSCc1nnc2sc(-c3cc(Cl)ccc3Cl)nn12
InChIInChI=1S/C11H8Cl2N4S2/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3
InChIKeyVVOUJMKSZLNEOE-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.02
Rot. Bonds3

About 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135638091) has the molecular formula C11H8Cl2N4S2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135638091
Molecular FormulaC11H8Cl2N4S2
Molecular Weight331.25 g/mol
Exact Mass329.96
IUPAC Name6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSCc1nnc2sc(-c3cc(Cl)ccc3Cl)nn12
InChIInChI=1S/C11H8Cl2N4S2/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3
InChIKeyVVOUJMKSZLNEOE-UHFFFAOYSA-N
XLogP4.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135638091) is 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSCc1nnc2sc(-c3cc(Cl)ccc3Cl)nn12.
What is the InChIKey of 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VVOUJMKSZLNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4S2/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3.
What are the key properties of 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 331.25 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135638091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).