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

C14H13N3O2S — CID 106007478

IUPAC1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C14H13N3O2S/c1-2-9-6-7-10(20-9)8-17-12-5-3-4-11(14(18)19)13(12)15-16-17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyRHEGGQAGQBPLIW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.80
Rot. Bonds4

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

1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 106007478) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID106007478
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccc(Cn2nnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C14H13N3O2S/c1-2-9-6-7-10(20-9)8-17-12-5-3-4-11(14(18)19)13(12)15-16-17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyRHEGGQAGQBPLIW-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.80
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-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (CID 106007478) is 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is CCc1ccc(Cn2nnc3c(C(=O)O)cccc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is RHEGGQAGQBPLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-9-6-7-10(20-9)8-17-12-5-3-4-11(14(18)19)13(12)15-16-17/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106007478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).