4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one

C12H10Br2N4O3 — CID 103098804

IUPAC4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
SMILESO=C(CCCn1nc([N+](=O)[O-])nc1Br)c1ccc(Br)cc1
InChIInChI=1S/C12H10Br2N4O3/c13-9-5-3-8(4-6-9)10(19)2-1-7-17-11(14)15-12(16-17)18(20)21/h3-6H,1-2,7H2
InChIKeyGVSVBGHTGBOBQO-UHFFFAOYSA-N
MW418.05 g/mol
LogP3.37
Rot. Bonds6

About 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one

4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one (PubChem CID 103098804) has the molecular formula C12H10Br2N4O3 and a molecular weight of 418.05 g/mol. Its IUPAC name is 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
PubChem CID103098804
Molecular FormulaC12H10Br2N4O3
Molecular Weight418.05 g/mol
Exact Mass415.91
IUPAC Name4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
SMILESO=C(CCCn1nc([N+](=O)[O-])nc1Br)c1ccc(Br)cc1
InChIInChI=1S/C12H10Br2N4O3/c13-9-5-3-8(4-6-9)10(19)2-1-7-17-11(14)15-12(16-17)18(20)21/h3-6H,1-2,7H2
InChIKeyGVSVBGHTGBOBQO-UHFFFAOYSA-N
XLogP3.37
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
CID 61236647
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
CID 2079093
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 103098830
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
1-[4-(4-bromophenyl)-4-oxobutyl]pyridin-4-one
CID 62879669
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
CID 103098311
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one (CID 103098804) is 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one is O=C(CCCn1nc([N+](=O)[O-])nc1Br)c1ccc(Br)cc1.
What is the InChIKey of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one?
The InChIKey is GVSVBGHTGBOBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N4O3/c13-9-5-3-8(4-6-9)10(19)2-1-7-17-11(14)15-12(16-17)18(20)21/h3-6H,1-2,7H2.
What are the key properties of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one?
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one has a molecular weight of 418.05 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 103098804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).