2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate

C18H21N4O- — CID 139238238

IUPAC2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1[O-]
InChIInChI=1S/C18H22N4O/c1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22/h6-11,23H,4-5,12H2,1-3H3/p-1
InChIKeyAWCQEFCUXSXYCN-UHFFFAOYSA-M
MW309.39 g/mol
LogP2.64
Rot. Bonds5

About 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate

2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate (PubChem CID 139238238) has the molecular formula C18H21N4O- and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate
PubChem CID139238238
Molecular FormulaC18H21N4O-
Molecular Weight309.39 g/mol
Exact Mass309.17
IUPAC Name2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1[O-]
InChIInChI=1S/C18H22N4O/c1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22/h6-11,23H,4-5,12H2,1-3H3/p-1
InChIKeyAWCQEFCUXSXYCN-UHFFFAOYSA-M
XLogP2.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate?
The IUPAC name of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate (CID 139238238) is 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate is CCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1[O-].
What is the InChIKey of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate?
The InChIKey is AWCQEFCUXSXYCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N4O/c1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22/h6-11,23H,4-5,12H2,1-3H3/p-1.
What are the key properties of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate?
2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate has a molecular weight of 309.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenolate is sourced from PubChem (CID 139238238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).