1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide

C17H17FN4O — CID 9117474

IUPAC1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21
InChIInChI=1S/C17H17FN4O/c1-2-22-16-8-7-13(11-15(16)20-21-22)17(23)19-10-9-12-5-3-4-6-14(12)18/h3-8,11H,2,9-10H2,1H3,(H,19,23)
InChIKeyRIXDBEDBBRUQCH-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.56
Rot. Bonds5

About 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide

1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide (PubChem CID 9117474) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide
PubChem CID9117474
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21
InChIInChI=1S/C17H17FN4O/c1-2-22-16-8-7-13(11-15(16)20-21-22)17(23)19-10-9-12-5-3-4-6-14(12)18/h3-8,11H,2,9-10H2,1H3,(H,19,23)
InChIKeyRIXDBEDBBRUQCH-UHFFFAOYSA-N
XLogP2.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
2-(Benzotriazol-1-yl)-1-[4-(diethylamino)phenyl]ethanone
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1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
3-fluoro-N-[2-(2-methylindol-1-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 71144608
1-methyl-N-phenyl-1H-benzotriazole-5-carboxamide
CID 900745
1-Methyl-1H-benzotriazole-5-carboxylic acid (2-fluoro-phenyl)-amide
CID 1088543
US10723742, Example 96
CID 135339484
2-(Benzotriazol-1-yl)-1-[4-(methylamino)phenyl]ethanone
CID 15959246
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanone
CID 15959247
Cmdc.202100576, 19d
CID 156907378
acs.jmedchem.1c00409_ST.237
CID 162533712
N-(tert-butyl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 644913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide (CID 9117474) is 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21.
What is the InChIKey of 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide?
The InChIKey is RIXDBEDBBRUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-2-22-16-8-7-13(11-15(16)20-21-22)17(23)19-10-9-12-5-3-4-6-14(12)18/h3-8,11H,2,9-10H2,1H3,(H,19,23).
What are the key properties of 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide?
1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(2-fluorophenyl)ethyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 9117474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).