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

C12H10N4O2S — CID 115541792

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCc1ncc(Cn2nnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C12H10N4O2S/c1-7-13-5-8(19-7)6-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyUWSWFFMROYQNGG-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.94
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115541792) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115541792
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCc1ncc(Cn2nnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C12H10N4O2S/c1-7-13-5-8(19-7)6-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyUWSWFFMROYQNGG-UHFFFAOYSA-N
XLogP1.94
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzimidazole-4-carboxylic acid
CID 115543314
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid (CID 115541792) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid is Cc1ncc(Cn2nnc3c(C(=O)O)cccc32)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is UWSWFFMROYQNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-7-13-5-8(19-7)6-16-10-4-2-3-9(12(17)18)11(10)14-15-16/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).