1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C20H18Cl3N3O2 — CID 13322931

IUPAC1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(Cc1ccc(Cl)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H18Cl3N3O2/c1-20(2,10-13-3-4-15(22)9-17(13)23)18(27)19(26-12-24-11-25-26)28-16-7-5-14(21)6-8-16/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMDYYQGLTGOGCFI-UHFFFAOYSA-N
MW438.74 g/mol
LogP5.65
Rot. Bonds7

About 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 13322931) has the molecular formula C20H18Cl3N3O2 and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID13322931
Molecular FormulaC20H18Cl3N3O2
Molecular Weight438.74 g/mol
Exact Mass437.05
IUPAC Name1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(Cc1ccc(Cl)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H18Cl3N3O2/c1-20(2,10-13-3-4-15(22)9-17(13)23)18(27)19(26-12-24-11-25-26)28-16-7-5-14(21)6-8-16/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMDYYQGLTGOGCFI-UHFFFAOYSA-N
XLogP5.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one with MolForge

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Related Compounds

1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
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
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
CID 70590276
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
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-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
CID 20538652

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 13322931) is 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(Cc1ccc(Cl)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is MDYYQGLTGOGCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2/c1-20(2,10-13-3-4-15(22)9-17(13)23)18(27)19(26-12-24-11-25-26)28-16-7-5-14(21)6-8-16/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 438.74 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 13322931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).