3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid

C15H10BrN3O2 — CID 44621523

IUPAC3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(Br)cc3)nn2)c1
InChIInChI=1S/C15H10BrN3O2/c16-12-6-4-10(5-7-12)14-9-19(18-17-14)13-3-1-2-11(8-13)15(20)21/h1-9H,(H,20,21)
InChIKeyYOUWRJFMRFQJLG-UHFFFAOYSA-N
MW344.17 g/mol
LogP3.39
Rot. Bonds3

About 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid

3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid (PubChem CID 44621523) has the molecular formula C15H10BrN3O2 and a molecular weight of 344.17 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
PubChem CID44621523
Molecular FormulaC15H10BrN3O2
Molecular Weight344.17 g/mol
Exact Mass343.00
IUPAC Name3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(Br)cc3)nn2)c1
InChIInChI=1S/C15H10BrN3O2/c16-12-6-4-10(5-7-12)14-9-19(18-17-14)13-3-1-2-11(8-13)15(20)21/h1-9H,(H,20,21)
InChIKeyYOUWRJFMRFQJLG-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid (CID 44621523) is 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3ccc(Br)cc3)nn2)c1.
What is the InChIKey of 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid?
The InChIKey is YOUWRJFMRFQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O2/c16-12-6-4-10(5-7-12)14-9-19(18-17-14)13-3-1-2-11(8-13)15(20)21/h1-9H,(H,20,21).
What are the key properties of 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid?
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid has a molecular weight of 344.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 44621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).