3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline

C18H19FN4O2 — CID 42798787

IUPAC3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline
SMILESCCOCCOc1nc(-c2ccc(F)cc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C18H19FN4O2/c1-2-24-10-11-25-18-21-17(13-6-8-14(19)9-7-13)23(22-18)16-5-3-4-15(20)12-16/h3-9,12H,2,10-11,20H2,1H3
InChIKeyXDOSSRQVCPKZCK-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.07
Rot. Bonds7

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

3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline (PubChem CID 42798787) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline.

Molecular Properties

Compound Name3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline
PubChem CID42798787
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline
SMILESCCOCCOc1nc(-c2ccc(F)cc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C18H19FN4O2/c1-2-24-10-11-25-18-21-17(13-6-8-14(19)9-7-13)23(22-18)16-5-3-4-15(20)12-16/h3-9,12H,2,10-11,20H2,1H3
InChIKeyXDOSSRQVCPKZCK-UHFFFAOYSA-N
XLogP3.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127048666
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 3664150
N-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]propanamide
CID 8081488
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 45944393
2-chloro-N-[4-[5-(3-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127048667
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-phenyl-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127050254
2-chloro-N-[4-[5-(3,4-difluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127050598
3-(4-Fluorophenyl)-1-phenyl-1h-1,2,4-triazol-5-amine
CID 110187296
2-[3-(4-Fluorophenyl)-1-phenyl-1h-1,2,4-triazol-5-yl]guanidine
CID 164575618
Ethyl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)oxy]acetate
CID 156406377
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 1026915
N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1030273

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline?
The IUPAC name of 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline (CID 42798787) is 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline.
What is the SMILES notation for 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline?
The canonical SMILES for 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline is CCOCCOc1nc(-c2ccc(F)cc2)n(-c2cccc(N)c2)n1.
What is the InChIKey of 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline?
The InChIKey is XDOSSRQVCPKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-2-24-10-11-25-18-21-17(13-6-8-14(19)9-7-13)23(22-18)16-5-3-4-15(20)12-16/h3-9,12H,2,10-11,20H2,1H3.
What are the key properties of 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline?
3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline has a molecular weight of 342.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline is sourced from PubChem (CID 42798787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).