5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid

C7H4BrN3O2S — CID 83665111

IUPAC5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Br)s1
InChIInChI=1S/C7H4BrN3O2S/c8-4-2-1-3(14-4)5-6(7(12)13)10-11-9-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyJCLVGACVQDPNHW-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.99
Rot. Bonds2

About 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid

5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid (PubChem CID 83665111) has the molecular formula C7H4BrN3O2S and a molecular weight of 274.10 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid
PubChem CID83665111
Molecular FormulaC7H4BrN3O2S
Molecular Weight274.10 g/mol
Exact Mass272.92
IUPAC Name5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Br)s1
InChIInChI=1S/C7H4BrN3O2S/c8-4-2-1-3(14-4)5-6(7(12)13)10-11-9-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyJCLVGACVQDPNHW-UHFFFAOYSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82135226
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-thiophen-3-yl-2H-triazole-4-carboxylic acid
CID 121199559
5-(2-hydroxyphenyl)-2H-triazole-4-carboxylic acid
CID 135478439
5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
CID 82372862
6-(5-bromothiophen-2-yl)-2-(methylamino)pyridine-3-carboxylic acid
CID 82124982
2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 55127513
3-(5-bromothiophen-2-yl)-1H-pyrrole-2-carboxylic acid
CID 83557559
5-(5-methyl-2H-triazol-4-yl)-2H-triazole-4-carboxylic acid
CID 131434213
3-[4-(5-bromothiophen-2-yl)-1,3-oxazol-5-yl]propanoic acid
CID 82135205
6-(5-bromothiophen-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533474
2-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490188

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid (CID 83665111) is 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is JCLVGACVQDPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2S/c8-4-2-1-3(14-4)5-6(7(12)13)10-11-9-5/h1-2H,(H,12,13)(H,9,10,11).
What are the key properties of 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid?
5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 274.10 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 83665111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).