3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one

C9H9BrN4O — CID 130604154

IUPAC3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCc1nc(Cn2cccc(Br)c2=O)n[nH]1
InChIInChI=1S/C9H9BrN4O/c1-6-11-8(13-12-6)5-14-4-2-3-7(10)9(14)15/h2-4H,5H2,1H3,(H,11,12,13)
InChIKeyUPAMIJRLSMWIIG-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.09
Rot. Bonds2

About 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one

3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one (PubChem CID 130604154) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one
PubChem CID130604154
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCc1nc(Cn2cccc(Br)c2=O)n[nH]1
InChIInChI=1S/C9H9BrN4O/c1-6-11-8(13-12-6)5-14-4-2-3-7(10)9(14)15/h2-4H,5H2,1H3,(H,11,12,13)
InChIKeyUPAMIJRLSMWIIG-UHFFFAOYSA-N
XLogP1.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one (CID 130604154) is 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one is Cc1nc(Cn2cccc(Br)c2=O)n[nH]1.
What is the InChIKey of 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The InChIKey is UPAMIJRLSMWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-6-11-8(13-12-6)5-14-4-2-3-7(10)9(14)15/h2-4H,5H2,1H3,(H,11,12,13).
What are the key properties of 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one has a molecular weight of 269.10 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridin-2-one is sourced from PubChem (CID 130604154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).