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

C8H7BrN4O — CID 107410591

IUPAC4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2cn[nH]c2=O)ncc1Br
InChIInChI=1S/C8H7BrN4O/c1-5-2-7(10-3-6(5)9)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14)
InChIKeyZNPQHJGXMIQQKN-UHFFFAOYSA-N
MW255.08 g/mol
LogP1.03
Rot. Bonds1

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

4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410591) has the molecular formula C8H7BrN4O and a molecular weight of 255.08 g/mol. Its IUPAC name is 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID107410591
Molecular FormulaC8H7BrN4O
Molecular Weight255.08 g/mol
Exact Mass253.98
IUPAC Name4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2cn[nH]c2=O)ncc1Br
InChIInChI=1S/C8H7BrN4O/c1-5-2-7(10-3-6(5)9)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14)
InChIKeyZNPQHJGXMIQQKN-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 ≤ 500255.08
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one (CID 107410591) is 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one is Cc1cc(-n2cn[nH]c2=O)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZNPQHJGXMIQQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O/c1-5-2-7(10-3-6(5)9)13-4-11-12-8(13)14/h2-4H,1H3,(H,12,14).
What are the key properties of 4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one?
4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 255.08 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-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).