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

C8H7BrN4O — CID 23438500

IUPAC4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(Br)cn2)c1=O
InChIInChI=1S/C8H7BrN4O/c1-12-8(14)13(5-11-12)7-3-2-6(9)4-10-7/h2-5H,1H3
InChIKeyHOYNJYVFVNTQES-UHFFFAOYSA-N
MW255.08 g/mol
LogP0.73
Rot. Bonds1

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

4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 23438500) has the molecular formula C8H7BrN4O and a molecular weight of 255.08 g/mol. Its IUPAC name is 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID23438500
Molecular FormulaC8H7BrN4O
Molecular Weight255.08 g/mol
Exact Mass253.98
IUPAC Name4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(Br)cn2)c1=O
InChIInChI=1S/C8H7BrN4O/c1-12-8(14)13(5-11-12)7-3-2-6(9)4-10-7/h2-5H,1H3
InChIKeyHOYNJYVFVNTQES-UHFFFAOYSA-N
XLogP0.73
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one (CID 23438500) is 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(Br)cn2)c1=O.
What is the InChIKey of 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is HOYNJYVFVNTQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O/c1-12-8(14)13(5-11-12)7-3-2-6(9)4-10-7/h2-5H,1H3.
What are the key properties of 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one?
4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 255.08 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-pyridinyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 23438500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).