3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline

C20H18F2N6O — CID 162722519

IUPAC3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline
SMILESCCNc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C20H18F2N6O/c1-2-23-16-5-3-4-15(10-16)17-12-28(27-24-17)11-13-6-8-14(9-7-13)19-25-26-20(29-19)18(21)22/h3-10,12,18,23H,2,11H2,1H3
InChIKeyANWFNAAMQAGRNW-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.41
Rot. Bonds7

About 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline

3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline (PubChem CID 162722519) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline.

Molecular Properties

Compound Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline
PubChem CID162722519
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline
SMILESCCNc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1
InChIInChI=1S/C20H18F2N6O/c1-2-23-16-5-3-4-15(10-16)17-12-28(27-24-17)11-13-6-8-14(9-7-13)19-25-26-20(29-19)18(21)22/h3-10,12,18,23H,2,11H2,1H3
InChIKeyANWFNAAMQAGRNW-UHFFFAOYSA-N
XLogP4.41
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Fluorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 60182286
2-(4-Fluorophenyl)-5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 60182287
2-[(1-Benzyltriazol-4-yl)methylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 60182304
US10464911, Example 27
CID 126508360
2-(Difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]benzoic acid
CID 162443100
2-(difluoromethyl)-5-[4-[[4-(1H-indazol-6-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443289
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
CID 162443482
Tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate
CID 162721870
5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-2,3-difluorobenzyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162721884
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721909
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]aniline
CID 162721923

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline?
The IUPAC name of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline (CID 162722519) is 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline.
What is the SMILES notation for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline?
The canonical SMILES for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline is CCNc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)c1.
What is the InChIKey of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline?
The InChIKey is ANWFNAAMQAGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-2-23-16-5-3-4-15(10-16)17-12-28(27-24-17)11-13-6-8-14(9-7-13)19-25-26-20(29-19)18(21)22/h3-10,12,18,23H,2,11H2,1H3.
What are the key properties of 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline?
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline has a molecular weight of 396.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline is sourced from PubChem (CID 162722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).