5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole

C9H7BrN2S — CID 15133746

IUPAC5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole
SMILESBrCc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H7BrN2S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNBUAKQXELSGMIF-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.10
Rot. Bonds2

About 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole

5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole (PubChem CID 15133746) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole
PubChem CID15133746
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole
SMILESBrCc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H7BrN2S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNBUAKQXELSGMIF-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole (CID 15133746) is 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole is BrCc1nc(-c2ccccc2)ns1.
What is the InChIKey of 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole?
The InChIKey is NBUAKQXELSGMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole?
5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole has a molecular weight of 255.14 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 15133746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).