4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one

C8H7BrN4O — CID 139510868

IUPAC4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(Br)ncc1-n1cn[nH]c1=O
InChIInChI=1S/C8H7BrN4O/c1-5-2-7(9)10-3-6(5)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14)
InChIKeyDKNXRMNIWKJVJL-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.03
Rot. Bonds1

About 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one

4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 139510868) has the molecular formula C8H7BrN4O and a molecular weight of 255.07 g/mol. Its IUPAC name is 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID139510868
Molecular FormulaC8H7BrN4O
Molecular Weight255.07 g/mol
Exact Mass253.98
IUPAC Name4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(Br)ncc1-n1cn[nH]c1=O
InChIInChI=1S/C8H7BrN4O/c1-5-2-7(9)10-3-6(5)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14)
InChIKeyDKNXRMNIWKJVJL-UHFFFAOYSA-N
XLogP1.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410568
4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
CID 107410591
4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one
CID 107410589
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
CID 67800712
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410306
4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
CID 130499941
4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 107612864

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one (CID 139510868) is 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one is Cc1cc(Br)ncc1-n1cn[nH]c1=O.
What is the InChIKey of 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DKNXRMNIWKJVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O/c1-5-2-7(9)10-3-6(5)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14).
What are the key properties of 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 255.07 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139510868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).