1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H5BrF3N3O2S — CID 102642936

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2S/c10-5-1-4(3-19-5)2-16-7(9(11,12)13)6(8(17)18)14-15-16/h1,3H,2H2,(H,17,18)
InChIKeyIUDSHLGNUNVENC-UHFFFAOYSA-N
MW356.12 g/mol
LogP2.87
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642936) has the molecular formula C9H5BrF3N3O2S and a molecular weight of 356.12 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642936
Molecular FormulaC9H5BrF3N3O2S
Molecular Weight356.12 g/mol
Exact Mass354.92
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2S/c10-5-1-4(3-19-5)2-16-7(9(11,12)13)6(8(17)18)14-15-16/h1,3H,2H2,(H,17,18)
InChIKeyIUDSHLGNUNVENC-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642936) is 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)(F)F.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is IUDSHLGNUNVENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2S/c10-5-1-4(3-19-5)2-16-7(9(11,12)13)6(8(17)18)14-15-16/h1,3H,2H2,(H,17,18).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 356.12 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).