[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate

C22H16BrN3O2 — CID 174972474

IUPAC[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2-c2cn(-c3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C22H16BrN3O2/c1-15-9-11-16(12-10-15)22(27)28-21-8-3-2-7-19(21)20-14-26(25-24-20)18-6-4-5-17(23)13-18/h2-14H,1H3
InChIKeyJRKUVVINIHAQAA-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.22
Rot. Bonds4

About [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate

[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate (PubChem CID 174972474) has the molecular formula C22H16BrN3O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate
PubChem CID174972474
Molecular FormulaC22H16BrN3O2
Molecular Weight434.29 g/mol
Exact Mass433.04
IUPAC Name[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2-c2cn(-c3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C22H16BrN3O2/c1-15-9-11-16(12-10-15)22(27)28-21-8-3-2-7-19(21)20-14-26(25-24-20)18-6-4-5-17(23)13-18/h2-14H,1H3
InChIKeyJRKUVVINIHAQAA-UHFFFAOYSA-N
XLogP5.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate (CID 174972474) is [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2-c2cn(-c3cccc(Br)c3)nn2)cc1.
What is the InChIKey of [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate?
The InChIKey is JRKUVVINIHAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2/c1-15-9-11-16(12-10-15)22(27)28-21-8-3-2-7-19(21)20-14-26(25-24-20)18-6-4-5-17(23)13-18/h2-14H,1H3.
What are the key properties of [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate?
[2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate has a molecular weight of 434.29 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-bromophenyl)triazol-4-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 174972474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).