2-bromo-5-phenyl-1,3,4-thiadiazole

C8H5BrN2S — CID 13104117

IUPAC2-bromo-5-phenyl-1,3,4-thiadiazole
SMILESBrc1nnc(-c2ccccc2)s1
InChIInChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNVQXBSUUWVZRCA-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.97
Rot. Bonds1

About 2-bromo-5-phenyl-1,3,4-thiadiazole

2-bromo-5-phenyl-1,3,4-thiadiazole (PubChem CID 13104117) has the molecular formula C8H5BrN2S and a molecular weight of 241.11 g/mol. Its IUPAC name is 2-bromo-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-phenyl-1,3,4-thiadiazole
PubChem CID13104117
Molecular FormulaC8H5BrN2S
Molecular Weight241.11 g/mol
Exact Mass239.94
IUPAC Name2-bromo-5-phenyl-1,3,4-thiadiazole
SMILESBrc1nnc(-c2ccccc2)s1
InChIInChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNVQXBSUUWVZRCA-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-phenyl-1,3,4-thiadiazole (CID 13104117) is 2-bromo-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-phenyl-1,3,4-thiadiazole is Brc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-bromo-5-phenyl-1,3,4-thiadiazole?
The InChIKey is NVQXBSUUWVZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-bromo-5-phenyl-1,3,4-thiadiazole?
2-bromo-5-phenyl-1,3,4-thiadiazole has a molecular weight of 241.11 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 13104117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).