1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid

C15H10BrN3O2 — CID 29060309

IUPAC1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)n(-c2ccccc2Br)n1
InChIInChI=1S/C15H10BrN3O2/c16-11-8-4-5-9-12(11)19-14(10-6-2-1-3-7-10)17-13(18-19)15(20)21/h1-9H,(H,20,21)
InChIKeyKMGNPSUYRZIFPX-UHFFFAOYSA-N
MW344.17 g/mol
LogP3.39
Rot. Bonds3

About 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid

1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 29060309) has the molecular formula C15H10BrN3O2 and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID29060309
Molecular FormulaC15H10BrN3O2
Molecular Weight344.17 g/mol
Exact Mass343.00
IUPAC Name1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)n(-c2ccccc2Br)n1
InChIInChI=1S/C15H10BrN3O2/c16-11-8-4-5-9-12(11)19-14(10-6-2-1-3-7-10)17-13(18-19)15(20)21/h1-9H,(H,20,21)
InChIKeyKMGNPSUYRZIFPX-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 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 29060309) is 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(-c2ccccc2)n(-c2ccccc2Br)n1.
What is the InChIKey of 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KMGNPSUYRZIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O2/c16-11-8-4-5-9-12(11)19-14(10-6-2-1-3-7-10)17-13(18-19)15(20)21/h1-9H,(H,20,21).
What are the key properties of 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic 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 1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 29060309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).