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

C15H8Cl2N4S — CID 662415

IUPAC3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1
InChIInChI=1S/C15H8Cl2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H
InChIKeyFJIWDRNZICEQSQ-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.83
Rot. Bonds2

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

3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662415) has the molecular formula C15H8Cl2N4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662415
Molecular FormulaC15H8Cl2N4S
Molecular Weight347.23 g/mol
Exact Mass345.98
IUPAC Name3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1
InChIInChI=1S/C15H8Cl2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H
InChIKeyFJIWDRNZICEQSQ-UHFFFAOYSA-N
XLogP4.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662415) is 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1.
What is the InChIKey of 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FJIWDRNZICEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H.
What are the key properties of 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 347.23 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).