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

C20H19ClF3N3O — CID 137408347

IUPAC1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
SMILESCCCC(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O/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
InChIKeyDSVWSFGYRMOZKM-UHFFFAOYSA-N
MW409.84 g/mol
LogP6.33
Rot. Bonds7

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

1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole (PubChem CID 137408347) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
PubChem CID137408347
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
SMILESCCCC(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O/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
InChIKeyDSVWSFGYRMOZKM-UHFFFAOYSA-N
XLogP6.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 141399071
(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-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534
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
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-methoxy-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175119134
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)hept-6-en-2-ol
CID 90240676
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole (CID 137408347) is 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole is CCCC(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
The InChIKey is DSVWSFGYRMOZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/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-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole?
1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole has a molecular weight of 409.84 g/mol, XLogP of 6.33, 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-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole is sourced from PubChem (CID 137408347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).