2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine

C13H17BrN4O — CID 79799849

IUPAC2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
SMILESCC(C)Cn1ncnc1COc1ccc(CBr)nc1
InChIInChI=1S/C13H17BrN4O/c1-10(2)7-18-13(16-9-17-18)8-19-12-4-3-11(5-14)15-6-12/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyCHMMJJMAKDUEQM-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.80
Rot. Bonds6

About 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine

2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine (PubChem CID 79799849) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
PubChem CID79799849
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
SMILESCC(C)Cn1ncnc1COc1ccc(CBr)nc1
InChIInChI=1S/C13H17BrN4O/c1-10(2)7-18-13(16-9-17-18)8-19-12-4-3-11(5-14)15-6-12/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyCHMMJJMAKDUEQM-UHFFFAOYSA-N
XLogP2.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]-2-pyridinyl]methyl]ethanamine
CID 79782045
2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
CID 79799765
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylic acid
CID 79794957
1-[5-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]propan-2-amine
CID 79800710
1-methyl-3-[4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2,4-triazole
CID 126810867
N-[[5-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 79783662
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
N-methyl-1-[5-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]methanamine
CID 79775503
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997
[4-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]methanamine
CID 107655986
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine?
The IUPAC name of 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine (CID 79799849) is 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine.
What is the SMILES notation for 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine?
The canonical SMILES for 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine is CC(C)Cn1ncnc1COc1ccc(CBr)nc1.
What is the InChIKey of 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine?
The InChIKey is CHMMJJMAKDUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-10(2)7-18-13(16-9-17-18)8-19-12-4-3-11(5-14)15-6-12/h3-4,6,9-10H,5,7-8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine?
2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine has a molecular weight of 325.21 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine is sourced from PubChem (CID 79799849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).