1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C22H25ClFN3O2 — CID 23042742

IUPAC1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)(COc1ccc(F)cc1)C(Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H25ClFN3O2/c1-21(2,3)22(28,13-29-19-10-8-18(24)9-11-19)20(27-15-25-14-26-27)12-16-4-6-17(23)7-5-16/h4-11,14-15,20,28H,12-13H2,1-3H3
InChIKeyLREMOOUZGOOEIX-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.71
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 23042742) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID23042742
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)(COc1ccc(F)cc1)C(Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H25ClFN3O2/c1-21(2,3)22(28,13-29-19-10-8-18(24)9-11-19)20(27-15-25-14-26-27)12-16-4-6-17(23)7-5-16/h4-11,14-15,20,28H,12-13H2,1-3H3
InChIKeyLREMOOUZGOOEIX-UHFFFAOYSA-N
XLogP4.71
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol with MolForge

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Related Compounds

1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 12941295
1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
CID 70521691
1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 23042744
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 12893708
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 23042742) is 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)(C)C(O)(COc1ccc(F)cc1)C(Cc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is LREMOOUZGOOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-21(2,3)22(28,13-29-19-10-8-18(24)9-11-19)20(27-15-25-14-26-27)12-16-4-6-17(23)7-5-16/h4-11,14-15,20,28H,12-13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 417.91 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 23042742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).