4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide

C22H16FN5O — CID 15987520

IUPAC4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1
InChIInChI=1S/C22H16FN5O/c1-2-14-3-7-17(8-4-14)28-26-20-10-6-16(12-21(20)27-28)25-22(29)18-9-5-15(13-24)11-19(18)23/h3-12H,2H2,1H3,(H,25,29)
InChIKeyYRSTXJCTVLSXPU-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.25
Rot. Bonds4

About 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide

4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide (PubChem CID 15987520) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide
PubChem CID15987520
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1
InChIInChI=1S/C22H16FN5O/c1-2-14-3-7-17(8-4-14)28-26-20-10-6-16(12-21(20)27-28)25-22(29)18-9-5-15(13-24)11-19(18)23/h3-12H,2H2,1H3,(H,25,29)
InChIKeyYRSTXJCTVLSXPU-UHFFFAOYSA-N
XLogP4.25
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide (CID 15987520) is 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide is CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1.
What is the InChIKey of 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide?
The InChIKey is YRSTXJCTVLSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-2-14-3-7-17(8-4-14)28-26-20-10-6-16(12-21(20)27-28)25-22(29)18-9-5-15(13-24)11-19(18)23/h3-12H,2H2,1H3,(H,25,29).
What are the key properties of 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide?
4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide has a molecular weight of 385.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 15987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).