5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid

C8H6BrN3O2S — CID 130597571

IUPAC5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid
SMILESCn1nnc(-c2sccc2Br)c1C(=O)O
InChIInChI=1S/C8H6BrN3O2S/c1-12-6(8(13)14)5(10-11-12)7-4(9)2-3-15-7/h2-3H,1H3,(H,13,14)
InChIKeyDRBAXYSBELVRJI-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.00
Rot. Bonds2

About 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid

5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid (PubChem CID 130597571) has the molecular formula C8H6BrN3O2S and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid
PubChem CID130597571
Molecular FormulaC8H6BrN3O2S
Molecular Weight288.13 g/mol
Exact Mass286.94
IUPAC Name5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid
SMILESCn1nnc(-c2sccc2Br)c1C(=O)O
InChIInChI=1S/C8H6BrN3O2S/c1-12-6(8(13)14)5(10-11-12)7-4(9)2-3-15-7/h2-3H,1H3,(H,13,14)
InChIKeyDRBAXYSBELVRJI-UHFFFAOYSA-N
XLogP2.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid (CID 130597571) is 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid is Cn1nnc(-c2sccc2Br)c1C(=O)O.
What is the InChIKey of 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid?
The InChIKey is DRBAXYSBELVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2S/c1-12-6(8(13)14)5(10-11-12)7-4(9)2-3-15-7/h2-3H,1H3,(H,13,14).
What are the key properties of 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid?
5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid has a molecular weight of 288.13 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromothiophen-2-yl)-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 130597571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).