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

C14H16ClN3O2 — CID 3955771

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-8-16-17-9-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKeySIHKKGAJTPFHND-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.12
Rot. Bonds4

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

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one (PubChem CID 3955771) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
PubChem CID3955771
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-8-16-17-9-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKeySIHKKGAJTPFHND-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one (CID 3955771) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one is CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cnnc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The InChIKey is SIHKKGAJTPFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-8-16-17-9-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one has a molecular weight of 293.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one is sourced from PubChem (CID 3955771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).