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

C10H7ClN4S2 — CID 71733332

IUPAC6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C10H7ClN4S2/c11-7-3-1-6(2-4-7)5-8-14-15-9(16)12-13-10(15)17-8/h1-4H,5H2,(H,12,16)
InChIKeyHZLLPRBYBBQREG-UHFFFAOYSA-N
MW282.78 g/mol
LogP3.09
Rot. Bonds2

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

6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 71733332) has the molecular formula C10H7ClN4S2 and a molecular weight of 282.78 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID71733332
Molecular FormulaC10H7ClN4S2
Molecular Weight282.78 g/mol
Exact Mass281.98
IUPAC Name6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C10H7ClN4S2/c11-7-3-1-6(2-4-7)5-8-14-15-9(16)12-13-10(15)17-8/h1-4H,5H2,(H,12,16)
InChIKeyHZLLPRBYBBQREG-UHFFFAOYSA-N
XLogP3.09
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 5129045
2,3-Dihydro-6-phenyl-1,2,4-triazolo(3,4-b)-1,3,4-thiadiazole-3-thione
CID 5376796
6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 16663548
6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 139214650
5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazole-2(3H)-thione
CID 83649205
5-[(2-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 83649206
5-[(3-chlorophenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 83649207

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 71733332) is 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is S=c1[nH]nc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is HZLLPRBYBBQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S2/c11-7-3-1-6(2-4-7)5-8-14-15-9(16)12-13-10(15)17-8/h1-4H,5H2,(H,12,16).
What are the key properties of 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 282.78 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 71733332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).