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

C11H9ClN4S2 — CID 45034654

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C11H9ClN4S2/c1-7-13-14-10-16(7)15-11(18-10)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyCDRJDGNFVFRSIB-UHFFFAOYSA-N
MW296.81 g/mol
LogP3.44
Rot. Bonds3

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

6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45034654) has the molecular formula C11H9ClN4S2 and a molecular weight of 296.81 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45034654
Molecular FormulaC11H9ClN4S2
Molecular Weight296.81 g/mol
Exact Mass296.00
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C11H9ClN4S2/c1-7-13-14-10-16(7)15-11(18-10)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyCDRJDGNFVFRSIB-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45034654) is 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(SCc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CDRJDGNFVFRSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S2/c1-7-13-14-10-16(7)15-11(18-10)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 296.81 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45034654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).