2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone

C10H7BrClN3O — CID 57177468

IUPAC2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1cnc(Br)n1)c1ccc(Cl)cc1
InChIInChI=1S/C10H7BrClN3O/c11-10-13-6-15(14-10)5-9(16)7-1-3-8(12)4-2-7/h1-4,6H,5H2
InChIKeyBEXXAIVYKYBRSX-UHFFFAOYSA-N
MW300.54 g/mol
LogP2.58
Rot. Bonds3

About 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone

2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 57177468) has the molecular formula C10H7BrClN3O and a molecular weight of 300.54 g/mol. Its IUPAC name is 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
PubChem CID57177468
Molecular FormulaC10H7BrClN3O
Molecular Weight300.54 g/mol
Exact Mass298.95
IUPAC Name2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1cnc(Br)n1)c1ccc(Cl)cc1
InChIInChI=1S/C10H7BrClN3O/c11-10-13-6-15(14-10)5-9(16)7-1-3-8(12)4-2-7/h1-4,6H,5H2
InChIKeyBEXXAIVYKYBRSX-UHFFFAOYSA-N
XLogP2.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone (CID 57177468) is 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone is O=C(Cn1cnc(Br)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is BEXXAIVYKYBRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O/c11-10-13-6-15(14-10)5-9(16)7-1-3-8(12)4-2-7/h1-4,6H,5H2.
What are the key properties of 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone?
2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 300.54 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 57177468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).