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

C11H13BrN4O — CID 63985931

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(Cn2cc(CCBr)nn2)n1
InChIInChI=1S/C11H13BrN4O/c1-17-11-4-2-3-9(13-11)7-16-8-10(5-6-12)14-15-16/h2-4,8H,5-7H2,1H3
InChIKeyDZJHFAJHRCPIOD-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.67
Rot. Bonds5

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine (PubChem CID 63985931) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
PubChem CID63985931
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(Cn2cc(CCBr)nn2)n1
InChIInChI=1S/C11H13BrN4O/c1-17-11-4-2-3-9(13-11)7-16-8-10(5-6-12)14-15-16/h2-4,8H,5-7H2,1H3
InChIKeyDZJHFAJHRCPIOD-UHFFFAOYSA-N
XLogP1.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxypyridine?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine (CID 63985931) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine is COc1cccc(Cn2cc(CCBr)nn2)n1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
The InChIKey is DZJHFAJHRCPIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-17-11-4-2-3-9(13-11)7-16-8-10(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-methoxypyridine?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine has a molecular weight of 297.16 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine is sourced from PubChem (CID 63985931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).