6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11ClN4S2 — CID 135638108

IUPAC6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSCc1nnc2sc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C12H11ClN4S2/c1-2-18-7-10-14-15-12-17(10)16-11(19-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyMDTOZMXOZCSGLB-UHFFFAOYSA-N
MW310.84 g/mol
LogP3.76
Rot. Bonds4

About 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135638108) has the molecular formula C12H11ClN4S2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135638108
Molecular FormulaC12H11ClN4S2
Molecular Weight310.84 g/mol
Exact Mass310.01
IUPAC Name6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSCc1nnc2sc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C12H11ClN4S2/c1-2-18-7-10-14-15-12-17(10)16-11(19-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyMDTOZMXOZCSGLB-UHFFFAOYSA-N
XLogP3.76
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135638108) is 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCSCc1nnc2sc(-c3cccc(Cl)c3)nn12.
What is the InChIKey of 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MDTOZMXOZCSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S2/c1-2-18-7-10-14-15-12-17(10)16-11(19-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 310.84 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135638108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).