1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol

C20H20ClF3N4O3 — CID 13200580

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H20ClF3N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,17-18,29H,10H2,1-2H3
InChIKeyHQNAZUNYHNIITK-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.39
Rot. Bonds8

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (PubChem CID 13200580) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
PubChem CID13200580
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H20ClF3N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,17-18,29H,10H2,1-2H3
InChIKeyHQNAZUNYHNIITK-UHFFFAOYSA-N
XLogP4.39
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol with MolForge

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Related Compounds

3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one
CID 15574966
1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574968
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
CID 57153786
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
CID 13116852

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (CID 13200580) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is CC(C)(COc1ccc(C(F)(F)F)cn1)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The InChIKey is HQNAZUNYHNIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,17-18,29H,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol has a molecular weight of 456.85 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is sourced from PubChem (CID 13200580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).