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

C15H13N3O3 — CID 115541602

IUPAC1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
SMILESCOc1ccccc1Cn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H13N3O3/c1-21-13-8-3-2-5-10(13)9-18-12-7-4-6-11(15(19)20)14(12)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMPFXOWQOTDJRGO-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.19
Rot. Bonds4

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

1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115541602) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115541602
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
SMILESCOc1ccccc1Cn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H13N3O3/c1-21-13-8-3-2-5-10(13)9-18-12-7-4-6-11(15(19)20)14(12)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMPFXOWQOTDJRGO-UHFFFAOYSA-N
XLogP2.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid (CID 115541602) is 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid is COc1ccccc1Cn1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is MPFXOWQOTDJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-13-8-3-2-5-10(13)9-18-12-7-4-6-11(15(19)20)14(12)16-17-18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid?
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).