2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole

C8H12BrN3S — CID 115689828

IUPAC2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H12BrN3S/c1-2-6-3-4-12(5-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3
InChIKeyZZFVMHVAWHGJNM-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.54
Rot. Bonds2

About 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole

2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole (PubChem CID 115689828) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole
PubChem CID115689828
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H12BrN3S/c1-2-6-3-4-12(5-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3
InChIKeyZZFVMHVAWHGJNM-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole (CID 115689828) is 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole is CCC1CCN(c2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is ZZFVMHVAWHGJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-2-6-3-4-12(5-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3.
What are the key properties of 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-ethylpyrrolidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 115689828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).