2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine

C13H17BrN4O — CID 81448896

IUPAC2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(Cn2cc(C(C)Br)nn2)c1C
InChIInChI=1S/C13H17BrN4O/c1-8-5-15-11(9(2)13(8)19-4)6-18-7-12(10(3)14)16-17-18/h5,7,10H,6H2,1-4H3
InChIKeyFNVVPAJYABNUCY-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.80
Rot. Bonds4

About 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine

2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine (PubChem CID 81448896) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
PubChem CID81448896
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(Cn2cc(C(C)Br)nn2)c1C
InChIInChI=1S/C13H17BrN4O/c1-8-5-15-11(9(2)13(8)19-4)6-18-7-12(10(3)14)16-17-18/h5,7,10H,6H2,1-4H3
InChIKeyFNVVPAJYABNUCY-UHFFFAOYSA-N
XLogP2.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]triazole-4-carboxylate
CID 103679966
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192341
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 62732030
2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 62729474
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62731017
[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol
CID 140695153
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 81449355
2-(3-bromo-2-methyl-3-phenylpropyl)-4-methoxy-3,5-dimethylpyridine
CID 104846487
2-[3-chloro-2-(chloromethyl)propyl]-4-methoxy-3,5-dimethylpyridine
CID 79447743
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404064
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine (CID 81448896) is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine.
What is the SMILES notation for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The canonical SMILES for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine is COc1c(C)cnc(Cn2cc(C(C)Br)nn2)c1C.
What is the InChIKey of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The InChIKey is FNVVPAJYABNUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-8-5-15-11(9(2)13(8)19-4)6-18-7-12(10(3)14)16-17-18/h5,7,10H,6H2,1-4H3.
What are the key properties of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine has a molecular weight of 325.21 g/mol, XLogP of 2.80, 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]-4-methoxy-3,5-dimethylpyridine is sourced from PubChem (CID 81448896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).