1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole

C20H19F4N3O — CID 141399071

IUPAC1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
SMILESCCCC(Cn1cncn1)c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19F4N3O/c1-2-3-14(11-27-13-25-12-26-27)18-9-8-17(10-19(18)20(22,23)24)28-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3
InChIKeyVXCZKXDUKCLUIR-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.81
Rot. Bonds7

About 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole

1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole (PubChem CID 141399071) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
PubChem CID141399071
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
SMILESCCCC(Cn1cncn1)c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19F4N3O/c1-2-3-14(11-27-13-25-12-26-27)18-9-8-17(10-19(18)20(22,23)24)28-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3
InChIKeyVXCZKXDUKCLUIR-UHFFFAOYSA-N
XLogP5.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
1-[2-(4-phenoxyphenyl)hexyl]-1,2,4-triazole
CID 19775636
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160570306
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 135185302
(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-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole (CID 141399071) is 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole is CCCC(Cn1cncn1)c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The InChIKey is VXCZKXDUKCLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-2-3-14(11-27-13-25-12-26-27)18-9-8-17(10-19(18)20(22,23)24)28-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3.
What are the key properties of 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole has a molecular weight of 393.38 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole is sourced from PubChem (CID 141399071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).