benzotriazol-1-yl 4-(diethylamino)benzoate

C17H18N4O2 — CID 15959238

IUPACbenzotriazol-1-yl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
InChIKeyUMVUTRLLCXJRMI-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.55
Rot. Bonds5

About benzotriazol-1-yl 4-(diethylamino)benzoate

benzotriazol-1-yl 4-(diethylamino)benzoate (PubChem CID 15959238) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is benzotriazol-1-yl 4-(diethylamino)benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-(diethylamino)benzoate
PubChem CID15959238
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namebenzotriazol-1-yl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
InChIKeyUMVUTRLLCXJRMI-UHFFFAOYSA-N
XLogP2.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(diethylamino)benzoate?
The IUPAC name of benzotriazol-1-yl 4-(diethylamino)benzoate (CID 15959238) is benzotriazol-1-yl 4-(diethylamino)benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-(diethylamino)benzoate?
The canonical SMILES for benzotriazol-1-yl 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl 4-(diethylamino)benzoate?
The InChIKey is UMVUTRLLCXJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3.
What are the key properties of benzotriazol-1-yl 4-(diethylamino)benzoate?
benzotriazol-1-yl 4-(diethylamino)benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-(diethylamino)benzoate is sourced from PubChem (CID 15959238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).