5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one

C10H9Br2N3O — CID 156847559

IUPAC5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(Br)nn(-c2ccc(CBr)cc2)c1=O
InChIInChI=1S/C10H9Br2N3O/c1-14-9(12)13-15(10(14)16)8-4-2-7(6-11)3-5-8/h2-5H,6H2,1H3
InChIKeyAOYOFLYBBZPBKF-UHFFFAOYSA-N
MW347.01 g/mol
LogP2.23
Rot. Bonds2

About 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one

5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 156847559) has the molecular formula C10H9Br2N3O and a molecular weight of 347.01 g/mol. Its IUPAC name is 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID156847559
Molecular FormulaC10H9Br2N3O
Molecular Weight347.01 g/mol
Exact Mass344.91
IUPAC Name5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(Br)nn(-c2ccc(CBr)cc2)c1=O
InChIInChI=1S/C10H9Br2N3O/c1-14-9(12)13-15(10(14)16)8-4-2-7(6-11)3-5-8/h2-5H,6H2,1H3
InChIKeyAOYOFLYBBZPBKF-UHFFFAOYSA-N
XLogP2.23
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.01
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one (CID 156847559) is 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one is Cn1c(Br)nn(-c2ccc(CBr)cc2)c1=O.
What is the InChIKey of 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is AOYOFLYBBZPBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3O/c1-14-9(12)13-15(10(14)16)8-4-2-7(6-11)3-5-8/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one?
5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 347.01 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 156847559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).