2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H16BrN3O — CID 65011802

IUPAC2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(CBr)Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H16BrN3O/c1-9(2)10(7-13)8-16-12(17)15-6-4-3-5-11(15)14-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBTMKVAUMQHDZIQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 65011802) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID65011802
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(CBr)Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H16BrN3O/c1-9(2)10(7-13)8-16-12(17)15-6-4-3-5-11(15)14-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBTMKVAUMQHDZIQ-UHFFFAOYSA-N
XLogP2.16
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
CID 116618681
2-(2-ethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618637
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-[[bis(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 75864744
2-[2-hydroxy-3-(propan-2-ylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43165993
3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid
CID 43468685
2-[(4-ethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115633546
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]propanoic acid
CID 43245331
2-[2-cyclopropyl-2-(propylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63913073
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-pentan-2-ylacetamide
CID 115577809
2-but-3-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63656448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 65011802) is 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)C(CBr)Cn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BTMKVAUMQHDZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-9(2)10(7-13)8-16-12(17)15-6-4-3-5-11(15)14-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 65011802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).