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

C14H13N3O2S — CID 115932040

IUPAC3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccsc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H13N3O2S/c1-2-9-6-7-20-12(9)8-17-13-10(14(18)19)4-3-5-11(13)15-16-17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyGZVNMKHXXAXOLE-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.80
Rot. Bonds4

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

3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115932040) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115932040
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1ccsc1Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H13N3O2S/c1-2-9-6-7-20-12(9)8-17-13-10(14(18)19)4-3-5-11(13)15-16-17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyGZVNMKHXXAXOLE-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

3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106373277
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid (CID 115932040) is 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is CCc1ccsc1Cn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is GZVNMKHXXAXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-9-6-7-20-12(9)8-17-13-10(14(18)19)4-3-5-11(13)15-16-17/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid?
3-[(3-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 3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).