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

C12H10N4O3 — CID 106373280

IUPAC1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCc1cnc(Cn2nnc3cc(C(=O)O)ccc32)o1
InChIInChI=1S/C12H10N4O3/c1-7-5-13-11(19-7)6-16-10-3-2-8(12(17)18)4-9(10)14-15-16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAZHIPYBOSXRWKU-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.47
Rot. Bonds3

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

1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 106373280) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
PubChem CID106373280
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCc1cnc(Cn2nnc3cc(C(=O)O)ccc32)o1
InChIInChI=1S/C12H10N4O3/c1-7-5-13-11(19-7)6-16-10-3-2-8(12(17)18)4-9(10)14-15-16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAZHIPYBOSXRWKU-UHFFFAOYSA-N
XLogP1.47
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
1-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106373255
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
CID 106033537
N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid (CID 106373280) is 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid is Cc1cnc(Cn2nnc3cc(C(=O)O)ccc32)o1.
What is the InChIKey of 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is AZHIPYBOSXRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-7-5-13-11(19-7)6-16-10-3-2-8(12(17)18)4-9(10)14-15-16/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid?
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 106373280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).