3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine

C13H16BrN5 — CID 167804488

IUPAC3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine
SMILESBrc1cncc(C2CCCN2CCc2cn[nH]n2)c1
InChIInChI=1S/C13H16BrN5/c14-11-6-10(7-15-8-11)13-2-1-4-19(13)5-3-12-9-16-18-17-12/h6-9,13H,1-5H2,(H,16,17,18)
InChIKeyIKEPPMNJMXOMLJ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.34
Rot. Bonds4

About 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine

3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine (PubChem CID 167804488) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine
PubChem CID167804488
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine
SMILESBrc1cncc(C2CCCN2CCc2cn[nH]n2)c1
InChIInChI=1S/C13H16BrN5/c14-11-6-10(7-15-8-11)13-2-1-4-19(13)5-3-12-9-16-18-17-12/h6-9,13H,1-5H2,(H,16,17,18)
InChIKeyIKEPPMNJMXOMLJ-UHFFFAOYSA-N
XLogP2.34
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[1-[(2-methyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyridine
CID 146139589
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CID 166256385
5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 166256384
3-[1-(2-phenylethyl)pyrrolidin-2-yl]pyridine
CID 91294184
3-bromo-5-[1-(pyridin-2-ylmethylsulfonyl)pyrrolidin-2-yl]pyridine
CID 166308747
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
3-bromo-5-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167934366
2-[2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]pyridine
CID 95326229
3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47057220
2-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 136569350
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine (CID 167804488) is 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine is Brc1cncc(C2CCCN2CCc2cn[nH]n2)c1.
What is the InChIKey of 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine?
The InChIKey is IKEPPMNJMXOMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5/c14-11-6-10(7-15-8-11)13-2-1-4-19(13)5-3-12-9-16-18-17-12/h6-9,13H,1-5H2,(H,16,17,18).
What are the key properties of 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine?
3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine has a molecular weight of 322.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 167804488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).