2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol

C20H18Cl2F3N3O3 — CID 53377899

IUPAC2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C20H18Cl2F3N3O3/c21-14-3-6-17(18(22)9-14)19(11-28-10-15(7-8-29)26-27-28)30-12-13-1-4-16(5-2-13)31-20(23,24)25/h1-6,9-10,19,29H,7-8,11-12H2
InChIKeyPMLMLKJPUFNYHV-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.98
Rot. Bonds9

About 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol

2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol (PubChem CID 53377899) has the molecular formula C20H18Cl2F3N3O3 and a molecular weight of 476.28 g/mol. Its IUPAC name is 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol
PubChem CID53377899
Molecular FormulaC20H18Cl2F3N3O3
Molecular Weight476.28 g/mol
Exact Mass475.07
IUPAC Name2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C20H18Cl2F3N3O3/c21-14-3-6-17(18(22)9-14)19(11-28-10-15(7-8-29)26-27-28)30-12-13-1-4-16(5-2-13)31-20(23,24)25/h1-6,9-10,19,29H,7-8,11-12H2
InChIKeyPMLMLKJPUFNYHV-UHFFFAOYSA-N
XLogP4.98
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol (CID 53377899) is 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol is OCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol?
The InChIKey is PMLMLKJPUFNYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O3/c21-14-3-6-17(18(22)9-14)19(11-28-10-15(7-8-29)26-27-28)30-12-13-1-4-16(5-2-13)31-20(23,24)25/h1-6,9-10,19,29H,7-8,11-12H2.
What are the key properties of 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol?
2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol has a molecular weight of 476.28 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazol-4-yl]ethanol is sourced from PubChem (CID 53377899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).