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

C9H5ClN4S2 — CID 16663548

IUPAC6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C9H5ClN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15)
InChIKeyUBHKAMQXMKQUKT-UHFFFAOYSA-N
MW268.75 g/mol
LogP3.17
Rot. Bonds1

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

6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 16663548) has the molecular formula C9H5ClN4S2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID16663548
Molecular FormulaC9H5ClN4S2
Molecular Weight268.75 g/mol
Exact Mass267.96
IUPAC Name6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C9H5ClN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15)
InChIKeyUBHKAMQXMKQUKT-UHFFFAOYSA-N
XLogP3.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 53.17
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
6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 71733331
2,3-Dihydro-6-phenyl-1,2,4-triazolo(3,4-b)-1,3,4-thiadiazole-3-thione
CID 5376796
4-{[(E)-(4-chlorophenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 9707144
6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 71733332
4-{[(4-Chlorophenyl)methylidene]amino}-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 78522659
4-Amino-5-[2-(4-chlorobenzylidene)hydrazinyl]-4h-1,2,4-triazole-3-thiol
CID 171037485
5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 106519978
5-(2-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 11096395
5-(3-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 14976092
5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazole-2(3H)-thione
CID 83649205
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 16663548) is 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is S=c1[nH]nc2sc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is UBHKAMQXMKQUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15).
What are the key properties of 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 268.75 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 16663548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).