1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

C11H9BrClN3O — CID 107944900

IUPAC1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(Cl)cc(Br)c2)nn1
InChIInChI=1S/C11H9BrClN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3
InChIKeyHTYCCYCAQWGGIF-UHFFFAOYSA-N
MW314.57 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107944900) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107944900
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(Cl)cc(Br)c2)nn1
InChIInChI=1S/C11H9BrClN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3
InChIKeyHTYCCYCAQWGGIF-UHFFFAOYSA-N
XLogP2.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
1-(3-bromo-5-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107944902
1-(6-bromonaphthalen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063142
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-(1,3-diethylpyrazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063028
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
1-[4-(difluoromethoxy)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062635
1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046831

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107944900) is 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2cc(Cl)cc(Br)c2)nn1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is HTYCCYCAQWGGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 314.57 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107944900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).