1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid

C12H8ClN3O2S — CID 113331997

IUPAC1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1ccc(Cl)s1
InChIInChI=1S/C12H8ClN3O2S/c13-10-5-4-7(19-10)6-16-9-3-1-2-8(12(17)18)11(9)14-15-16/h1-5H,6H2,(H,17,18)
InChIKeyRJXBYXGSGRZQFH-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.89
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 113331997) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID113331997
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1ccc(Cl)s1
InChIInChI=1S/C12H8ClN3O2S/c13-10-5-4-7(19-10)6-16-9-3-1-2-8(12(17)18)11(9)14-15-16/h1-5H,6H2,(H,17,18)
InChIKeyRJXBYXGSGRZQFH-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 10759230
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (CID 113331997) is 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is RJXBYXGSGRZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-10-5-4-7(19-10)6-16-9-3-1-2-8(12(17)18)11(9)14-15-16/h1-5H,6H2,(H,17,18).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 293.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 113331997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).