1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one

C13H14BrN3O — CID 167005020

IUPAC1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCC(=O)c1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O/c1-2-4-12(18)13-15-9-17(16-13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3
InChIKeyHLZLZHJYPOZMAO-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.07
Rot. Bonds5

About 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one

1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one (PubChem CID 167005020) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one
PubChem CID167005020
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one
SMILESCCCC(=O)c1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O/c1-2-4-12(18)13-15-9-17(16-13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3
InChIKeyHLZLZHJYPOZMAO-UHFFFAOYSA-N
XLogP3.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one (CID 167005020) is 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one is CCCC(=O)c1ncn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one?
The InChIKey is HLZLZHJYPOZMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-4-12(18)13-15-9-17(16-13)8-10-5-3-6-11(14)7-10/h3,5-7,9H,2,4,8H2,1H3.
What are the key properties of 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one?
1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one has a molecular weight of 308.18 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one is sourced from PubChem (CID 167005020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).