2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one

C15H17Cl2N3O2 — CID 3007572

IUPAC2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O2/c1-14(2,3)13(21)15(22,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,22H,7H2,1-3H3
InChIKeyFABRZCZERVHQNC-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.09
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one

2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 3007572) has the molecular formula C15H17Cl2N3O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID3007572
Molecular FormulaC15H17Cl2N3O2
Molecular Weight342.23 g/mol
Exact Mass341.07
IUPAC Name2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O2/c1-14(2,3)13(21)15(22,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,22H,7H2,1-3H3
InChIKeyFABRZCZERVHQNC-UHFFFAOYSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 124709759
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155124198

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one (CID 3007572) is 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is FABRZCZERVHQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2/c1-14(2,3)13(21)15(22,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,22H,7H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one?
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 342.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 3007572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).