benzotriazol-1-yl 3,5-dimethoxybenzoate

C15H13N3O4 — CID 50898981

IUPACbenzotriazol-1-yl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C15H13N3O4/c1-20-11-7-10(8-12(9-11)21-2)15(19)22-18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3
InChIKeyQWHKZPJROUUFDK-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.72
Rot. Bonds4

About benzotriazol-1-yl 3,5-dimethoxybenzoate

benzotriazol-1-yl 3,5-dimethoxybenzoate (PubChem CID 50898981) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is benzotriazol-1-yl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3,5-dimethoxybenzoate
PubChem CID50898981
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namebenzotriazol-1-yl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C15H13N3O4/c1-20-11-7-10(8-12(9-11)21-2)15(19)22-18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3
InChIKeyQWHKZPJROUUFDK-UHFFFAOYSA-N
XLogP1.72
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3,5-dimethoxybenzoate?
The IUPAC name of benzotriazol-1-yl 3,5-dimethoxybenzoate (CID 50898981) is benzotriazol-1-yl 3,5-dimethoxybenzoate.
What is the SMILES notation for benzotriazol-1-yl 3,5-dimethoxybenzoate?
The canonical SMILES for benzotriazol-1-yl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1.
What is the InChIKey of benzotriazol-1-yl 3,5-dimethoxybenzoate?
The InChIKey is QWHKZPJROUUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-20-11-7-10(8-12(9-11)21-2)15(19)22-18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3.
What are the key properties of benzotriazol-1-yl 3,5-dimethoxybenzoate?
benzotriazol-1-yl 3,5-dimethoxybenzoate has a molecular weight of 299.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3,5-dimethoxybenzoate is sourced from PubChem (CID 50898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).