N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide

C21H17FN4O2 — CID 15987521

IUPACN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIInChI=1S/C21H17FN4O2/c1-2-28-18-9-7-17(8-10-18)26-24-19-11-6-16(13-20(19)25-26)23-21(27)14-4-3-5-15(22)12-14/h3-13H,2H2,1H3,(H,23,27)
InChIKeyAGVTWNCHVVQYCH-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.21
Rot. Bonds5

About N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide (PubChem CID 15987521) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide
PubChem CID15987521
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIInChI=1S/C21H17FN4O2/c1-2-28-18-9-7-17(8-10-18)26-24-19-11-6-16(13-20(19)25-26)23-21(27)14-4-3-5-15(22)12-14/h3-13H,2H2,1H3,(H,23,27)
InChIKeyAGVTWNCHVVQYCH-UHFFFAOYSA-N
XLogP4.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide (CID 15987521) is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide?
The InChIKey is AGVTWNCHVVQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-2-28-18-9-7-17(8-10-18)26-24-19-11-6-16(13-20(19)25-26)23-21(27)14-4-3-5-15(22)12-14/h3-13H,2H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide?
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide has a molecular weight of 376.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 15987521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).