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

C11H9ClN4S2 — CID 135638083

IUPAC6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSCc1nnc2sc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C11H9ClN4S2/c1-17-6-9-13-14-11-16(9)15-10(18-11)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyIBEDZULNQPSKTM-UHFFFAOYSA-N
MW296.81 g/mol
LogP3.37
Rot. Bonds3

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

6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135638083) has the molecular formula C11H9ClN4S2 and a molecular weight of 296.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135638083
Molecular FormulaC11H9ClN4S2
Molecular Weight296.81 g/mol
Exact Mass296.00
IUPAC Name6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSCc1nnc2sc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C11H9ClN4S2/c1-17-6-9-13-14-11-16(9)15-10(18-11)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyIBEDZULNQPSKTM-UHFFFAOYSA-N
XLogP3.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638091
6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569320
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052874
3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638108
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
3-[(4-chlorophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986025
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135638083) is 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSCc1nnc2sc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IBEDZULNQPSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S2/c1-17-6-9-13-14-11-16(9)15-10(18-11)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 296.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135638083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).