4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride

C9H5BrClN3O — CID 56737243

IUPAC4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(Br)c(-n2cnnc2)c1
InChIInChI=1S/C9H5BrClN3O/c10-7-2-1-6(9(11)15)3-8(7)14-4-12-13-5-14/h1-5H
InChIKeyDHWCNKCCEXQGGO-UHFFFAOYSA-N
MW286.52 g/mol
LogP2.41
Rot. Bonds2

About 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride

4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride (PubChem CID 56737243) has the molecular formula C9H5BrClN3O and a molecular weight of 286.52 g/mol. Its IUPAC name is 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride.

Molecular Properties

Compound Name4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride
PubChem CID56737243
Molecular FormulaC9H5BrClN3O
Molecular Weight286.52 g/mol
Exact Mass284.93
IUPAC Name4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(Br)c(-n2cnnc2)c1
InChIInChI=1S/C9H5BrClN3O/c10-7-2-1-6(9(11)15)3-8(7)14-4-12-13-5-14/h1-5H
InChIKeyDHWCNKCCEXQGGO-UHFFFAOYSA-N
XLogP2.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride?
The IUPAC name of 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride (CID 56737243) is 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride.
What is the SMILES notation for 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride?
The canonical SMILES for 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride is O=C(Cl)c1ccc(Br)c(-n2cnnc2)c1.
What is the InChIKey of 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride?
The InChIKey is DHWCNKCCEXQGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O/c10-7-2-1-6(9(11)15)3-8(7)14-4-12-13-5-14/h1-5H.
What are the key properties of 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride?
4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride has a molecular weight of 286.52 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride is sourced from PubChem (CID 56737243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).