benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C21H18N6O2 — CID 139085239

IUPACbenzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)On3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C21H18N6O2/c1-26(2)18-13-11-17(12-14-18)23-22-16-9-7-15(8-10-16)21(28)29-27-20-6-4-3-5-19(20)24-25-27/h3-14H,1-2H3/b23-22+
InChIKeyIAERZQDVQLRZOB-GHVJWSGMSA-N
MW386.42 g/mol
LogP4.18
Rot. Bonds5

About benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 139085239) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID139085239
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Namebenzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)On3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C21H18N6O2/c1-26(2)18-13-11-17(12-14-18)23-22-16-9-7-15(8-10-16)21(28)29-27-20-6-4-3-5-19(20)24-25-27/h3-14H,1-2H3/b23-22+
InChIKeyIAERZQDVQLRZOB-GHVJWSGMSA-N
XLogP4.18
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Analyze benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate 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 benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 139085239) is benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N/c2ccc(C(=O)On3nnc4ccccc43)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is IAERZQDVQLRZOB-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-26(2)18-13-11-17(12-14-18)23-22-16-9-7-15(8-10-16)21(28)29-27-20-6-4-3-5-19(20)24-25-27/h3-14H,1-2H3/b23-22+.
What are the key properties of benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 386.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 139085239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).