3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole

C13H14BrN3OS — CID 43949502

IUPAC3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESBrc1ccc(COc2nsnc2N2CCCC2)cc1
InChIInChI=1S/C13H14BrN3OS/c14-11-5-3-10(4-6-11)9-18-13-12(15-19-16-13)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyZNGGKCFNYKXSEQ-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.48
Rot. Bonds4

About 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole

3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole (PubChem CID 43949502) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
PubChem CID43949502
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESBrc1ccc(COc2nsnc2N2CCCC2)cc1
InChIInChI=1S/C13H14BrN3OS/c14-11-5-3-10(4-6-11)9-18-13-12(15-19-16-13)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyZNGGKCFNYKXSEQ-UHFFFAOYSA-N
XLogP3.48
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The IUPAC name of 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole (CID 43949502) is 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole is Brc1ccc(COc2nsnc2N2CCCC2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The InChIKey is ZNGGKCFNYKXSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c14-11-5-3-10(4-6-11)9-18-13-12(15-19-16-13)17-7-1-2-8-17/h3-6H,1-2,7-9H2.
What are the key properties of 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole has a molecular weight of 340.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole is sourced from PubChem (CID 43949502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).