2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid

C18H13N3O2S — CID 10759230

IUPAC2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C18H13N3O2S/c22-18(23)14-6-2-1-5-13(14)17-10-9-12(24-17)11-21-16-8-4-3-7-15(16)19-20-21/h1-10H,11H2,(H,22,23)
InChIKeyGBEZEKYMABJGPX-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.91
Rot. Bonds4

About 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid

2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid (PubChem CID 10759230) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid
PubChem CID10759230
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C18H13N3O2S/c22-18(23)14-6-2-1-5-13(14)17-10-9-12(24-17)11-21-16-8-4-3-7-15(16)19-20-21/h1-10H,11H2,(H,22,23)
InChIKeyGBEZEKYMABJGPX-UHFFFAOYSA-N
XLogP3.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
CID 10476364
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
CID 123641068
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid (CID 10759230) is 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cn2nnc3ccccc32)s1.
What is the InChIKey of 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid?
The InChIKey is GBEZEKYMABJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-18(23)14-6-2-1-5-13(14)17-10-9-12(24-17)11-21-16-8-4-3-7-15(16)19-20-21/h1-10H,11H2,(H,22,23).
What are the key properties of 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid?
2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid has a molecular weight of 335.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 10759230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).