2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine

C11H13BrN4 — CID 79261155

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
SMILESCc1cccc(Cn2cc(CCBr)nn2)n1
InChIInChI=1S/C11H13BrN4/c1-9-3-2-4-10(13-9)7-16-8-11(5-6-12)14-15-16/h2-4,8H,5-7H2,1H3
InChIKeyLHXDASOFRWWXBZ-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.97
Rot. Bonds4

About 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine (PubChem CID 79261155) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
PubChem CID79261155
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
SMILESCc1cccc(Cn2cc(CCBr)nn2)n1
InChIInChI=1S/C11H13BrN4/c1-9-3-2-4-10(13-9)7-16-8-11(5-6-12)14-15-16/h2-4,8H,5-7H2,1H3
InChIKeyLHXDASOFRWWXBZ-UHFFFAOYSA-N
XLogP1.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine (CID 79261155) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine is Cc1cccc(Cn2cc(CCBr)nn2)n1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine?
The InChIKey is LHXDASOFRWWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-9-3-2-4-10(13-9)7-16-8-11(5-6-12)14-15-16/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine has a molecular weight of 281.16 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine is sourced from PubChem (CID 79261155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).