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

C12H15BrN4O — CID 79799765

IUPAC2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
SMILESCC(C)n1ncnc1COc1ccc(CBr)nc1
InChIInChI=1S/C12H15BrN4O/c1-9(2)17-12(15-8-16-17)7-18-11-4-3-10(5-13)14-6-11/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyNQNAESHAMDWRCB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.73
Rot. Bonds5

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

2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine (PubChem CID 79799765) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
PubChem CID79799765
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine
SMILESCC(C)n1ncnc1COc1ccc(CBr)nc1
InChIInChI=1S/C12H15BrN4O/c1-9(2)17-12(15-8-16-17)7-18-11-4-3-10(5-13)14-6-11/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyNQNAESHAMDWRCB-UHFFFAOYSA-N
XLogP2.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.73
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

2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
CID 79799849
N-[[5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 79781446
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79888041
1-[5-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]propan-2-amine
CID 79800710
N-methyl-1-[5-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-2-pyridinyl]methanamine
CID 79775503
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
N-[[5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]-2-pyridinyl]methyl]ethanamine
CID 79782045
2-(bromomethyl)-5-(pyridin-4-ylmethoxy)pyridine
CID 79799847
2-(bromomethyl)-5-octoxypyridine
CID 79799471
2-(bromomethyl)-5-decoxypyridine
CID 79799851

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine?
The IUPAC name of 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine (CID 79799765) is 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine.
What is the SMILES notation for 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine?
The canonical SMILES for 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine is CC(C)n1ncnc1COc1ccc(CBr)nc1.
What is the InChIKey of 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine?
The InChIKey is NQNAESHAMDWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-9(2)17-12(15-8-16-17)7-18-11-4-3-10(5-13)14-6-11/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine?
2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine has a molecular weight of 311.18 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]pyridine is sourced from PubChem (CID 79799765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).