4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C22H27FN4O3 — CID 58324079

IUPAC4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ncn(-c3ccc(OCCOCCOCCF)cc3)n2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26(2)19-5-3-18(4-6-19)22-24-17-27(25-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-23/h3-10,17H,11-16H2,1-2H3
InChIKeyWJGTUPRTNKXYNA-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.38
Rot. Bonds12

About 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline

4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 58324079) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID58324079
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ncn(-c3ccc(OCCOCCOCCF)cc3)n2)cc1
InChIInChI=1S/C22H27FN4O3/c1-26(2)19-5-3-18(4-6-19)22-24-17-27(25-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-23/h3-10,17H,11-16H2,1-2H3
InChIKeyWJGTUPRTNKXYNA-UHFFFAOYSA-N
XLogP3.38
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]imidazo[1,2-a]pyridin-2-yl]-N,N-dimethylaniline
CID 87627962
2-[4-(dimethylamino)phenyl]-6-[2-(2-fluoroethoxy)ethoxy]chromen-4-one
CID 44590881
4-(3-butyl-1,2,4-triazol-1-yl)-N,N-dimethylaniline
CID 141055076
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123328158
N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane
CID 159055388
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride
CID 159728770
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-methylphenyl]ethynyl]-N,N-dimethylaniline
CID 143693515
4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline
CID 177390012
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 58324079) is 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ncn(-c3ccc(OCCOCCOCCF)cc3)n2)cc1.
What is the InChIKey of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is WJGTUPRTNKXYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-26(2)19-5-3-18(4-6-19)22-24-17-27(25-22)20-7-9-21(10-8-20)30-16-15-29-14-13-28-12-11-23/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 414.48 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 58324079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).