[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate

C23H15BrClN3O3 — CID 51136217

IUPAC[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H15BrClN3O3/c24-18-7-1-17(2-8-18)23(30)31-14-22(29)16-5-11-20(12-6-16)28-21(13-26-27-28)15-3-9-19(25)10-4-15/h1-13H,14H2
InChIKeyPZFNJWQNQRBCES-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.39
Rot. Bonds6

About [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate

[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate (PubChem CID 51136217) has the molecular formula C23H15BrClN3O3 and a molecular weight of 496.75 g/mol. Its IUPAC name is [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
PubChem CID51136217
Molecular FormulaC23H15BrClN3O3
Molecular Weight496.75 g/mol
Exact Mass495.00
IUPAC Name[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H15BrClN3O3/c24-18-7-1-17(2-8-18)23(30)31-14-22(29)16-5-11-20(12-6-16)28-21(13-26-27-28)15-3-9-19(25)10-4-15/h1-13H,14H2
InChIKeyPZFNJWQNQRBCES-UHFFFAOYSA-N
XLogP5.39
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate (CID 51136217) is [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is PZFNJWQNQRBCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN3O3/c24-18-7-1-17(2-8-18)23(30)31-14-22(29)16-5-11-20(12-6-16)28-21(13-26-27-28)15-3-9-19(25)10-4-15/h1-13H,14H2.
What are the key properties of [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate?
[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 496.75 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 51136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).