1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid

C9H5BrClN3O2 — CID 103480414

IUPAC1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Cl)c2Br)nn1
InChIInChI=1S/C9H5BrClN3O2/c10-8-5(11)2-1-3-7(8)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeySBSOJMZHBLKXJP-UHFFFAOYSA-N
MW302.52 g/mol
LogP2.38
Rot. Bonds2

About 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid

1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 103480414) has the molecular formula C9H5BrClN3O2 and a molecular weight of 302.52 g/mol. Its IUPAC name is 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
PubChem CID103480414
Molecular FormulaC9H5BrClN3O2
Molecular Weight302.52 g/mol
Exact Mass300.93
IUPAC Name1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Cl)c2Br)nn1
InChIInChI=1S/C9H5BrClN3O2/c10-8-5(11)2-1-3-7(8)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeySBSOJMZHBLKXJP-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
1-[1-(2-bromo-3-chlorophenyl)triazol-4-yl]ethanol
CID 103481494
2-amino-N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]acetamide
CID 103481334
1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid
CID 21290364
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
CID 141175778
1-(2-bromo-3-chlorophenyl)tetrazole
CID 103480298
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865685
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 97337027

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid (CID 103480414) is 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(Cl)c2Br)nn1.
What is the InChIKey of 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is SBSOJMZHBLKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O2/c10-8-5(11)2-1-3-7(8)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16).
What are the key properties of 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid?
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 302.52 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103480414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).