1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid

C13H12N4O2S — CID 106033537

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
SMILESCc1nc(CCn2nnc3cc(C(=O)O)ccc32)cs1
InChIInChI=1S/C13H12N4O2S/c1-8-14-10(7-20-8)4-5-17-12-3-2-9(13(18)19)6-11(12)15-16-17/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyLPZVQRIRGYWXJF-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.14
Rot. Bonds4

About 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid

1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid (PubChem CID 106033537) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
PubChem CID106033537
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
SMILESCc1nc(CCn2nnc3cc(C(=O)O)ccc32)cs1
InChIInChI=1S/C13H12N4O2S/c1-8-14-10(7-20-8)4-5-17-12-3-2-9(13(18)19)6-11(12)15-16-17/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyLPZVQRIRGYWXJF-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
1-[4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]phenyl]ethanone
CID 91835458
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid (CID 106033537) is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid is Cc1nc(CCn2nnc3cc(C(=O)O)ccc32)cs1.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid?
The InChIKey is LPZVQRIRGYWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-14-10(7-20-8)4-5-17-12-3-2-9(13(18)19)6-11(12)15-16-17/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid?
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 106033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).