3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one

C20H19Cl2FN4O2 — CID 141368389

IUPAC3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one
SMILESCCC(Oc1ccc(Cl)cc1Cl)C(=O)CNc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C20H19Cl2FN4O2/c1-2-18(29-19-8-5-14(21)9-16(19)22)17(28)10-24-20-12-27(26-25-20)11-13-3-6-15(23)7-4-13/h3-9,12,18,24H,2,10-11H2,1H3
InChIKeyGPBJNKCXABQCBL-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.61
Rot. Bonds9

About 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one

3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one (PubChem CID 141368389) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one
PubChem CID141368389
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one
SMILESCCC(Oc1ccc(Cl)cc1Cl)C(=O)CNc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C20H19Cl2FN4O2/c1-2-18(29-19-8-5-14(21)9-16(19)22)17(28)10-24-20-12-27(26-25-20)11-13-3-6-15(23)7-4-13/h3-9,12,18,24H,2,10-11H2,1H3
InChIKeyGPBJNKCXABQCBL-UHFFFAOYSA-N
XLogP4.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one with MolForge

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Related Compounds

3-[(3,5-dichloro-2-pyridinyl)oxy]-1-[2-(4-fluorophenyl)ethylamino]pentan-2-one
CID 123525561
2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
CID 86153931
2-(2,4-dichlorophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 17249236
2-(2-chloro-4-fluorophenoxy)-N'-hydroxybutanimidamide
CID 76915922
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 43004127
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
CID 26393289
2-(2,4-dichlorophenoxy)-N'-(4-fluorophenyl)propanehydrazide
CID 118727201
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one?
The IUPAC name of 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one (CID 141368389) is 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one is CCC(Oc1ccc(Cl)cc1Cl)C(=O)CNc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one?
The InChIKey is GPBJNKCXABQCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c1-2-18(29-19-8-5-14(21)9-16(19)22)17(28)10-24-20-12-27(26-25-20)11-13-3-6-15(23)7-4-13/h3-9,12,18,24H,2,10-11H2,1H3.
What are the key properties of 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one?
3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one has a molecular weight of 437.30 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]amino]pentan-2-one is sourced from PubChem (CID 141368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).