1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole

C20H19ClF3N3O2 — CID 135185350

IUPAC1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
SMILESCOC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1CC(F)(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-19(28-2,11-27-13-25-12-26-27)18-8-7-17(9-14(18)10-20(22,23)24)29-16-5-3-15(21)4-6-16/h3-9,12-13H,10-11H2,1-2H3
InChIKeyKBQXAXVFFHKTED-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.39
Rot. Bonds7

About 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole

1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole (PubChem CID 135185350) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
PubChem CID135185350
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
SMILESCOC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1CC(F)(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-19(28-2,11-27-13-25-12-26-27)18-8-7-17(9-14(18)10-20(22,23)24)29-16-5-3-15(21)4-6-16/h3-9,12-13H,10-11H2,1-2H3
InChIKeyKBQXAXVFFHKTED-UHFFFAOYSA-N
XLogP5.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
CID 90189051
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 135185302
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole (CID 135185350) is 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole is COC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1CC(F)(F)F.
What is the InChIKey of 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole?
The InChIKey is KBQXAXVFFHKTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-19(28-2,11-27-13-25-12-26-27)18-8-7-17(9-14(18)10-20(22,23)24)29-16-5-3-15(21)4-6-16/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole?
1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole has a molecular weight of 425.84 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole is sourced from PubChem (CID 135185350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).