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

C9H5BrClN3O2 — CID 43347403

IUPAC1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C9H5BrClN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyNTHKMFBVJIGCKX-UHFFFAOYSA-N
MW302.52 g/mol
LogP2.38
Rot. Bonds2

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

1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 43347403) has the molecular formula C9H5BrClN3O2 and a molecular weight of 302.52 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
PubChem CID43347403
Molecular FormulaC9H5BrClN3O2
Molecular Weight302.52 g/mol
Exact Mass300.93
IUPAC Name1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Br)cc2Cl)nn1
InChIInChI=1S/C9H5BrClN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyNTHKMFBVJIGCKX-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-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
3-[1-(4-bromo-2-chlorophenyl)triazol-4-yl]propan-1-ol
CID 113374469
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
CID 141175778
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865685
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid (CID 43347403) is 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Br)cc2Cl)nn1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is NTHKMFBVJIGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16).
What are the key properties of 1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid?
1-(4-bromo-2-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-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43347403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).