3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid

C12H8BrN3O2S — CID 82784629

IUPAC3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3cc(Br)cs3)c2c1
InChIInChI=1S/C12H8BrN3O2S/c13-8-4-9(19-6-8)5-16-11-3-7(12(17)18)1-2-10(11)14-15-16/h1-4,6H,5H2,(H,17,18)
InChIKeyCWLDSTKJCHDHPW-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.00
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid

3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 82784629) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
PubChem CID82784629
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3cc(Br)cs3)c2c1
InChIInChI=1S/C12H8BrN3O2S/c13-8-4-9(19-6-8)5-16-11-3-7(12(17)18)1-2-10(11)14-15-16/h1-4,6H,5H2,(H,17,18)
InChIKeyCWLDSTKJCHDHPW-UHFFFAOYSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid
CID 79103697
3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
CID 107296493

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid (CID 82784629) is 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(Cc3cc(Br)cs3)c2c1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is CWLDSTKJCHDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-8-4-9(19-6-8)5-16-11-3-7(12(17)18)1-2-10(11)14-15-16/h1-4,6H,5H2,(H,17,18).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid?
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 338.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).