benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate

C15H12N4O3 — CID 154732736

IUPACbenzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate
SMILESCNc1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C15H12N4O3/c1-16-11-8-6-10(7-9-11)14(20)15(21)22-19-13-5-3-2-4-12(13)17-18-19/h2-9,16H,1H3
InChIKeyQWYJOGUTBXAJPJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.31
Rot. Bonds4

About benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate

benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate (PubChem CID 154732736) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate
PubChem CID154732736
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Namebenzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate
SMILESCNc1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C15H12N4O3/c1-16-11-8-6-10(7-9-11)14(20)15(21)22-19-13-5-3-2-4-12(13)17-18-19/h2-9,16H,1H3
InChIKeyQWYJOGUTBXAJPJ-UHFFFAOYSA-N
XLogP1.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate?
The IUPAC name of benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate (CID 154732736) is benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate?
The canonical SMILES for benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate is CNc1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate?
The InChIKey is QWYJOGUTBXAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-16-11-8-6-10(7-9-11)14(20)15(21)22-19-13-5-3-2-4-12(13)17-18-19/h2-9,16H,1H3.
What are the key properties of benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate?
benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate has a molecular weight of 296.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[4-(methylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 154732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).