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

C10H7BrN4S2 — CID 22332506

IUPAC6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(CSc2nn3cnnc3s2)cc1
InChIInChI=1S/C10H7BrN4S2/c11-8-3-1-7(2-4-8)5-16-10-14-15-6-12-13-9(15)17-10/h1-4,6H,5H2
InChIKeyVFUYINDWETVPOB-UHFFFAOYSA-N
MW327.23 g/mol
LogP3.24
Rot. Bonds3

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

6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 22332506) has the molecular formula C10H7BrN4S2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID22332506
Molecular FormulaC10H7BrN4S2
Molecular Weight327.23 g/mol
Exact Mass325.93
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(CSc2nn3cnnc3s2)cc1
InChIInChI=1S/C10H7BrN4S2/c11-8-3-1-7(2-4-8)5-16-10-14-15-6-12-13-9(15)17-10/h1-4,6H,5H2
InChIKeyVFUYINDWETVPOB-UHFFFAOYSA-N
XLogP3.24
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 22332506) is 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(CSc2nn3cnnc3s2)cc1.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VFUYINDWETVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S2/c11-8-3-1-7(2-4-8)5-16-10-14-15-6-12-13-9(15)17-10/h1-4,6H,5H2.
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 327.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 22332506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).