1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid

C8H6BrN3O2S — CID 62059443

IUPAC1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H6BrN3O2S/c9-5-1-2-15-7(5)4-12-3-6(8(13)14)10-11-12/h1-3H,4H2,(H,13,14)
InChIKeyXZTXXEQTAWAVCD-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid

1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059443) has the molecular formula C8H6BrN3O2S and a molecular weight of 288.13 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059443
Molecular FormulaC8H6BrN3O2S
Molecular Weight288.13 g/mol
Exact Mass286.94
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H6BrN3O2S/c9-5-1-2-15-7(5)4-12-3-6(8(13)14)10-11-12/h1-3H,4H2,(H,13,14)
InChIKeyXZTXXEQTAWAVCD-UHFFFAOYSA-N
XLogP1.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
CID 62400291
1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
CID 81448466
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55135948
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66193266
1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 131123688
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64617095
1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645799
2-[4-[(3-bromothiophen-2-yl)methyl]morpholin-2-yl]acetic acid
CID 66435818
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 112707642

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid (CID 62059443) is 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2sccc2Br)nn1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is XZTXXEQTAWAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2S/c9-5-1-2-15-7(5)4-12-3-6(8(13)14)10-11-12/h1-3H,4H2,(H,13,14).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid?
1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 288.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).