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

C15H18ClN3O3 — CID 2997574

IUPAC2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H18ClN3O3/c1-14(2,3)13(21)15(8-20,19-10-17-9-18-19)22-12-6-4-11(16)5-7-12/h4-7,9-10,20H,8H2,1-3H3
InChIKeyRMUUMCXJLIRYNU-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.27
Rot. Bonds5

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

2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 2997574) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID2997574
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H18ClN3O3/c1-14(2,3)13(21)15(8-20,19-10-17-9-18-19)22-12-6-4-11(16)5-7-12/h4-7,9-10,20H,8H2,1-3H3
InChIKeyRMUUMCXJLIRYNU-UHFFFAOYSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 2997574) is 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is RMUUMCXJLIRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-14(2,3)13(21)15(8-20,19-10-17-9-18-19)22-12-6-4-11(16)5-7-12/h4-7,9-10,20H,8H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 323.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-hydroxy-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 2997574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).