N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide

C27H27FN4O3 — CID 3568210

IUPACN-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
SMILESCCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1
InChIInChI=1S/C27H27FN4O3/c1-3-19-8-10-20(11-9-19)26(33)29-23-12-14-24(15-13-23)32-25(21-6-5-7-22(28)18-21)30-27(31-32)35-17-16-34-4-2/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,33)
InChIKeyARKSWJFRAVYKJI-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.30
Rot. Bonds10

About N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide

N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide (PubChem CID 3568210) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
PubChem CID3568210
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
SMILESCCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1
InChIInChI=1S/C27H27FN4O3/c1-3-19-8-10-20(11-9-19)26(33)29-23-12-14-24(15-13-23)32-25(21-6-5-7-22(28)18-21)30-27(31-32)35-17-16-34-4-2/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,33)
InChIKeyARKSWJFRAVYKJI-UHFFFAOYSA-N
XLogP5.30
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46134245
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42777391
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The IUPAC name of N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide (CID 3568210) is N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide is CCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The InChIKey is ARKSWJFRAVYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-3-19-8-10-20(11-9-19)26(33)29-23-12-14-24(15-13-23)32-25(21-6-5-7-22(28)18-21)30-27(31-32)35-17-16-34-4-2/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,33).
What are the key properties of N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide has a molecular weight of 474.54 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide is sourced from PubChem (CID 3568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).