1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid

C15H13N3O3 — CID 10334012

IUPAC1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nnc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C15H13N3O3/c1-21-12-5-2-10(3-6-12)9-18-14-7-4-11(15(19)20)8-13(14)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDENVKSDFDSDUBI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.19
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid

1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 10334012) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID10334012
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nnc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C15H13N3O3/c1-21-12-5-2-10(3-6-12)9-18-14-7-4-11(15(19)20)8-13(14)16-17-18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDENVKSDFDSDUBI-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

Ibc 293
CID 2736690
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid
CID 653819
1-Cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10198518
N-(2-methoxyphenyl)-1-methyl-1H-benzotriazole-5-carboxamide
CID 1088600
1-Butan-2-ylbenzotriazole-5-carboxylic acid
CID 10013684
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467
1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10331019
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515
1-(2-methoxy-ethyl)-1H-benzotriazole-5-carboxylic acid
CID 10398583

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid (CID 10334012) is 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid is COc1ccc(Cn2nnc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is DENVKSDFDSDUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-12-5-2-10(3-6-12)9-18-14-7-4-11(15(19)20)8-13(14)16-17-18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid?
1-[(4-methoxyphenyl)methyl]benzotriazole-5-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-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 10334012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).