1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one

C11H10BrN3O — CID 12960103

IUPAC1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)11(16)5-6-15-8-13-7-14-15/h1-4,7-8H,5-6H2
InChIKeyCFGGXZXBAOWKLT-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.31
Rot. Bonds4

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

1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 12960103) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID12960103
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)11(16)5-6-15-8-13-7-14-15/h1-4,7-8H,5-6H2
InChIKeyCFGGXZXBAOWKLT-UHFFFAOYSA-N
XLogP2.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.31
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-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 12960103) is 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CFGGXZXBAOWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)11(16)5-6-15-8-13-7-14-15/h1-4,7-8H,5-6H2.
What are the key properties of 1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(4-bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 280.12 g/mol, XLogP of 2.31, 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-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 12960103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).