1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C12H8BrN3O3S — CID 102645402

IUPAC1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)o2)c1-c1cccs1
InChIInChI=1S/C12H8BrN3O3S/c13-9-4-3-7(19-9)6-16-11(8-2-1-5-20-8)10(12(17)18)14-15-16/h1-5H,6H2,(H,17,18)
InChIKeyAMERNPARSBZGJU-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.11
Rot. Bonds4

About 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645402) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645402
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)o2)c1-c1cccs1
InChIInChI=1S/C12H8BrN3O3S/c13-9-4-3-7(19-9)6-16-11(8-2-1-5-20-8)10(12(17)18)14-15-16/h1-5H,6H2,(H,17,18)
InChIKeyAMERNPARSBZGJU-UHFFFAOYSA-N
XLogP3.11
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645402) is 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Br)o2)c1-c1cccs1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is AMERNPARSBZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-9-4-3-7(19-9)6-16-11(8-2-1-5-20-8)10(12(17)18)14-15-16/h1-5H,6H2,(H,17,18).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 354.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).