1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one

C12H12BrN3O — CID 107046831

IUPAC1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C12H12BrN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyDGXKWDOBGBFMOT-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.93
Rot. Bonds4

About 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one

1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107046831) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107046831
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C12H12BrN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyDGXKWDOBGBFMOT-UHFFFAOYSA-N
XLogP1.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one (CID 107046831) is 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is DGXKWDOBGBFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 294.15 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107046831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).