2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol

C11H13BrN4O — CID 167851961

IUPAC2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol
SMILESCc1cc(Cn2cc(CCO)nn2)cnc1Br
InChIInChI=1S/C11H13BrN4O/c1-8-4-9(5-13-11(8)12)6-16-7-10(2-3-17)14-15-16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyJEHBKWWKUNPTOB-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.33
Rot. Bonds4

About 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol

2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol (PubChem CID 167851961) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol
PubChem CID167851961
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol
SMILESCc1cc(Cn2cc(CCO)nn2)cnc1Br
InChIInChI=1S/C11H13BrN4O/c1-8-4-9(5-13-11(8)12)6-16-7-10(2-3-17)14-15-16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyJEHBKWWKUNPTOB-UHFFFAOYSA-N
XLogP1.33
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol (CID 167851961) is 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol is Cc1cc(Cn2cc(CCO)nn2)cnc1Br.
What is the InChIKey of 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol?
The InChIKey is JEHBKWWKUNPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-8-4-9(5-13-11(8)12)6-16-7-10(2-3-17)14-15-16/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol?
2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol has a molecular weight of 297.16 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-bromo-5-methyl-3-pyridinyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 167851961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).