3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole

C9H11BrN2S — CID 102618042

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole
SMILESBrc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C9H11BrN2S/c10-9-11-8(12-13-9)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyAPVRNWCPTCUEAC-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.20
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole

3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole (PubChem CID 102618042) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole
PubChem CID102618042
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole
SMILESBrc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C9H11BrN2S/c10-9-11-8(12-13-9)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyAPVRNWCPTCUEAC-UHFFFAOYSA-N
XLogP3.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole (CID 102618042) is 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole is Brc1nc(C2CC3CCC2C3)ns1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole?
The InChIKey is APVRNWCPTCUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c10-9-11-8(12-13-9)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole?
3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole has a molecular weight of 259.17 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1,2,4-thiadiazole is sourced from PubChem (CID 102618042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).