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

C12H11N5O2 — CID 115541896

IUPAC1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCn1ccnc1Cn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C12H11N5O2/c1-16-6-5-13-10(16)7-17-9-4-2-3-8(12(18)19)11(9)14-15-17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyXYDWEEUERBJXAB-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.91
Rot. Bonds3

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

1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115541896) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115541896
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCn1ccnc1Cn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C12H11N5O2/c1-16-6-5-13-10(16)7-17-9-4-2-3-8(12(18)19)11(9)14-15-17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyXYDWEEUERBJXAB-UHFFFAOYSA-N
XLogP0.91
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid (CID 115541896) is 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid is Cn1ccnc1Cn1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is XYDWEEUERBJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-16-6-5-13-10(16)7-17-9-4-2-3-8(12(18)19)11(9)14-15-17/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).