5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

C13H16BrN5O — CID 166256384

IUPAC5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC2c2cncc(Br)c2)[nH]c1=O
InChIInChI=1S/C13H16BrN5O/c1-18-13(20)16-12(17-18)8-19-4-2-3-11(19)9-5-10(14)7-15-6-9/h5-7,11H,2-4,8H2,1H3,(H,16,17,20)
InChIKeyKXZXRWIIKOAGDU-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.60
Rot. Bonds3

About 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 166256384) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID166256384
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC2c2cncc(Br)c2)[nH]c1=O
InChIInChI=1S/C13H16BrN5O/c1-18-13(20)16-12(17-18)8-19-4-2-3-11(19)9-5-10(14)7-15-6-9/h5-7,11H,2-4,8H2,1H3,(H,16,17,20)
InChIKeyKXZXRWIIKOAGDU-UHFFFAOYSA-N
XLogP1.60
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[1-[(2-methyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyridine
CID 146139589
N-[2-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 166256385
3-bromo-5-[1-[2-(2H-triazol-4-yl)ethyl]pyrrolidin-2-yl]pyridine
CID 167804488
6-[[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965560
6-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1H-pyridin-2-one
CID 171674206
1-methyl-6-[[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822036
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731448
6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822027
3-bromo-5-(1-ethylsulfanylpiperidin-3-yl)pyridine
CID 146573247
3-bromo-5-[1-(pyridin-2-ylmethylsulfonyl)pyrrolidin-2-yl]pyridine
CID 166308747
3-bromo-5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 115593313
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 166256384) is 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CN2CCCC2c2cncc(Br)c2)[nH]c1=O.
What is the InChIKey of 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is KXZXRWIIKOAGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-18-13(20)16-12(17-18)8-19-4-2-3-11(19)9-5-10(14)7-15-6-9/h5-7,11H,2-4,8H2,1H3,(H,16,17,20).
What are the key properties of 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 338.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166256384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).