1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

C12H11Br2N3O — CID 44604347

IUPAC1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1nc(Br)nc1Br
InChIInChI=1S/C12H11Br2N3O/c13-11-15-12(14)17(16-11)8-10(18)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKXMAMMVKLRWJAF-UHFFFAOYSA-N
MW373.05 g/mol
LogP3.01
Rot. Bonds5

About 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (PubChem CID 44604347) has the molecular formula C12H11Br2N3O and a molecular weight of 373.05 g/mol. Its IUPAC name is 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
PubChem CID44604347
Molecular FormulaC12H11Br2N3O
Molecular Weight373.05 g/mol
Exact Mass370.93
IUPAC Name1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1nc(Br)nc1Br
InChIInChI=1S/C12H11Br2N3O/c13-11-15-12(14)17(16-11)8-10(18)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKXMAMMVKLRWJAF-UHFFFAOYSA-N
XLogP3.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 5298758
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
4-(4-Bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25132857
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 942005
4,4-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 4293121
2-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 1490482
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone
CID 10420476
1-Azolyl-4-phenyl-2-butanone, 31
CID 44604342

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (CID 44604347) is 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is O=C(CCc1ccccc1)Cn1nc(Br)nc1Br.
What is the InChIKey of 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is KXMAMMVKLRWJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O/c13-11-15-12(14)17(16-11)8-10(18)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 373.05 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 44604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).