2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide

C8H12Br3N3S — CID 67837739

IUPAC2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide
SMILESBr.BrCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H11Br2N3S.BrH/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8;/h6H,1-5H2;1H
InChIKeyQUGOQAZCERNEPP-UHFFFAOYSA-N
MW421.98 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide

2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide (PubChem CID 67837739) has the molecular formula C8H12Br3N3S and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide.

Molecular Properties

Compound Name2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide
PubChem CID67837739
Molecular FormulaC8H12Br3N3S
Molecular Weight421.98 g/mol
Exact Mass418.83
IUPAC Name2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide
SMILESBr.BrCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H11Br2N3S.BrH/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8;/h6H,1-5H2;1H
InChIKeyQUGOQAZCERNEPP-UHFFFAOYSA-N
XLogP3.49
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 53.49
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 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide?
The IUPAC name of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide (CID 67837739) is 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide.
What is the SMILES notation for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide?
The canonical SMILES for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide is Br.BrCCC1CCN(c2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide?
The InChIKey is QUGOQAZCERNEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br2N3S.BrH/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8;/h6H,1-5H2;1H.
What are the key properties of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide?
2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide has a molecular weight of 421.98 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide is sourced from PubChem (CID 67837739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).