[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol

C21H17F4N5O3 — CID 137371311

IUPAC[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1
InChIInChI=1S/C21H17F4N5O3/c22-7-8-32-18-6-5-15(9-17(18)21(23,24)25)20-26-19(28-33-20)14-3-1-13(2-4-14)10-30-11-16(12-31)27-29-30/h1-6,9,11,31H,7-8,10,12H2
InChIKeyDCPOKPSFSZPLMQ-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.90
Rot. Bonds8

About [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol

[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol (PubChem CID 137371311) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol
PubChem CID137371311
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1
InChIInChI=1S/C21H17F4N5O3/c22-7-8-32-18-6-5-15(9-17(18)21(23,24)25)20-26-19(28-33-20)14-3-1-13(2-4-14)10-30-11-16(12-31)27-29-30/h1-6,9,11,31H,7-8,10,12H2
InChIKeyDCPOKPSFSZPLMQ-UHFFFAOYSA-N
XLogP3.90
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[[4-[5-[4-(2-Fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol
CID 137385131
4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]-1-[4-(trifluoromethoxy)benzoyl]piperidine
CID 91891807
[1-[[4-[5-[4-(2-(18F)fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol
CID 145759276
3-{1-[(3-Fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-YL}-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53170175
4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]-1-[4-(trifluoromethoxy)benzoyl]piperidine
CID 91891855
3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-[4-(trifluoromethoxy)benzoyl]piperidine
CID 91892131
3-[4-(3-Methyl-1,2,4-oxadiazol-5-YL)-1H-1,2,3-triazol-1-YL]-1-[4-(trifluoromethoxy)benzoyl]piperidine
CID 91908526
3-[4-(3-Ethyl-1,2,4-oxadiazol-5-YL)-1H-1,2,3-triazol-1-YL]-1-[4-(trifluoromethoxy)benzoyl]piperidine
CID 91908574
1-(4-Ethoxybenzoyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-YL)-1H-1,2,3-triazol-1-YL]piperidine
CID 91908506
5-(2-Ethoxyphenyl)-3-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-YL}-1,2,4-oxadiazole
CID 53170039
3-(1-cyclopentyl-1H-benzo[d][1,2,3]triazol-5-yl)-5-(4-isopropoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole
CID 156494033
5-(4-isopropoxy-3-(trifluoromethyl)phenyl)-3-(1-isopropyl-1H-benzo[d][1,2,3]triazol-5-yl)-1,2,4-oxadiazole
CID 156494668

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol (CID 137371311) is [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol is OCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1.
What is the InChIKey of [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol?
The InChIKey is DCPOKPSFSZPLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c22-7-8-32-18-6-5-15(9-17(18)21(23,24)25)20-26-19(28-33-20)14-3-1-13(2-4-14)10-30-11-16(12-31)27-29-30/h1-6,9,11,31H,7-8,10,12H2.
What are the key properties of [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol?
[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol has a molecular weight of 463.39 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 137371311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).