1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one

C14H16ClN3O2 — CID 23171100

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)11(13-16-8-17-18-13)20-10-6-4-9(15)5-7-10/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyNKGGFTNIZNYCED-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one (PubChem CID 23171100) 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-(1H-1,2,4-triazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
PubChem CID23171100
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)11(13-16-8-17-18-13)20-10-6-4-9(15)5-7-10/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyNKGGFTNIZNYCED-UHFFFAOYSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole
CID 167813068
1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one
CID 173434642
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide
CID 123976320
(4-propan-2-yloxyphenyl)-(1H-1,2,4-triazol-5-yl)methanol
CID 65362952
5-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716401
3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
CID 70528179
2-(4-chloro-2-methylphenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716292
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
CID 70514961
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one (CID 23171100) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one is CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The InChIKey is NKGGFTNIZNYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)11(13-16-8-17-18-13)20-10-6-4-9(15)5-7-10/h4-8,11H,1-3H3,(H,16,17,18).
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one has a molecular weight of 293.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one is sourced from PubChem (CID 23171100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).