3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H9BrFN3O — CID 44577724

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN3O/c1-15-9(13-14-10(15)16)4-6-2-3-7(11)5-8(6)12/h2-3,5H,4H2,1H3,(H,14,16)
InChIKeyUIWDQTGLYRFTBO-UHFFFAOYSA-N
MW286.10 g/mol
LogP1.60
Rot. Bonds2

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

3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 44577724) has the molecular formula C10H9BrFN3O and a molecular weight of 286.10 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID44577724
Molecular FormulaC10H9BrFN3O
Molecular Weight286.10 g/mol
Exact Mass284.99
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN3O/c1-15-9(13-14-10(15)16)4-6-2-3-7(11)5-8(6)12/h2-3,5H,4H2,1H3,(H,14,16)
InChIKeyUIWDQTGLYRFTBO-UHFFFAOYSA-N
XLogP1.60
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 44577724) is 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Cc2ccc(Br)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UIWDQTGLYRFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O/c1-15-9(13-14-10(15)16)4-6-2-3-7(11)5-8(6)12/h2-3,5H,4H2,1H3,(H,14,16).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 286.10 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 44577724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).