5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole

C8H12BrN3S — CID 80670014

IUPAC5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(Br)C2)n1
InChIInChI=1S/C8H12BrN3S/c1-2-7-10-8(13-11-7)12-4-3-6(9)5-12/h6H,2-5H2,1H3
InChIKeyPZNLTINGBYGUDY-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.07
Rot. Bonds2

About 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole

5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 80670014) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole
PubChem CID80670014
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(Br)C2)n1
InChIInChI=1S/C8H12BrN3S/c1-2-7-10-8(13-11-7)12-4-3-6(9)5-12/h6H,2-5H2,1H3
InChIKeyPZNLTINGBYGUDY-UHFFFAOYSA-N
XLogP2.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole (CID 80670014) is 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCC(Br)C2)n1.
What is the InChIKey of 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is PZNLTINGBYGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-2-7-10-8(13-11-7)12-4-3-6(9)5-12/h6H,2-5H2,1H3.
What are the key properties of 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole?
5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopyrrolidin-1-yl)-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 80670014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).