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

C11H13BrN4O — CID 81449355

IUPAC2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(Cn2cc(C(C)Br)nn2)n1
InChIInChI=1S/C11H13BrN4O/c1-8(12)10-7-16(15-14-10)6-9-4-3-5-11(13-9)17-2/h3-5,7-8H,6H2,1-2H3
InChIKeyPXHMFITYIMIHHV-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.19
Rot. Bonds4

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

2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine (PubChem CID 81449355) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
PubChem CID81449355
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(Cn2cc(C(C)Br)nn2)n1
InChIInChI=1S/C11H13BrN4O/c1-8(12)10-7-16(15-14-10)6-9-4-3-5-11(13-9)17-2/h3-5,7-8H,6H2,1-2H3
InChIKeyPXHMFITYIMIHHV-UHFFFAOYSA-N
XLogP2.19
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.19
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-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
The IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine (CID 81449355) is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine.
What is the SMILES notation for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
The canonical SMILES for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine is COc1cccc(Cn2cc(C(C)Br)nn2)n1.
What is the InChIKey of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
The InChIKey is PXHMFITYIMIHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-8(12)10-7-16(15-14-10)6-9-4-3-5-11(13-9)17-2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine?
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine has a molecular weight of 297.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine is sourced from PubChem (CID 81449355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).