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

C9H7BrN2S — CID 63383842

IUPAC2-benzyl-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C9H7BrN2S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyQOXNROCBRTYLFA-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.89
Rot. Bonds2

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

2-benzyl-5-bromo-1,3,4-thiadiazole (PubChem CID 63383842) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-benzyl-5-bromo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzyl-5-bromo-1,3,4-thiadiazole
PubChem CID63383842
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name2-benzyl-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C9H7BrN2S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyQOXNROCBRTYLFA-UHFFFAOYSA-N
XLogP2.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-1,3,4-thiadiazole?
The IUPAC name of 2-benzyl-5-bromo-1,3,4-thiadiazole (CID 63383842) is 2-benzyl-5-bromo-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzyl-5-bromo-1,3,4-thiadiazole?
The canonical SMILES for 2-benzyl-5-bromo-1,3,4-thiadiazole is Brc1nnc(Cc2ccccc2)s1.
What is the InChIKey of 2-benzyl-5-bromo-1,3,4-thiadiazole?
The InChIKey is QOXNROCBRTYLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzyl-5-bromo-1,3,4-thiadiazole?
2-benzyl-5-bromo-1,3,4-thiadiazole has a molecular weight of 255.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-1,3,4-thiadiazole is sourced from PubChem (CID 63383842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).