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

C14H16ClN3O2 — CID 679161

IUPAC(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)[C@@H](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/t13-/m1/s1
InChIKeySIHKKGAJTPFHND-CYBMUJFWSA-N
MW293.75 g/mol
LogP3.12
Rot. Bonds4

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

(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one (PubChem CID 679161) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
PubChem CID679161
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)[C@@H](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/t13-/m1/s1
InChIKeySIHKKGAJTPFHND-CYBMUJFWSA-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

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

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Launch Full Analysis

Related Compounds

ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
CID 54262414
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one;1-[(2-chlorophenyl)-diphenylmethyl]imidazole
CID 174936173
4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
CID 20538649
1-(4-chlorophenoxy)-1-imidazol-1-yl-4,4-dimethylpentan-2-one
CID 122173815
[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
CID 23350041
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 23171100
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide
CID 123976320
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
CID 21319188
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The IUPAC name of (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one (CID 679161) is (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one.
What is the SMILES notation for (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The canonical SMILES for (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one is CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cnnc1.
What is the InChIKey of (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
The InChIKey is SIHKKGAJTPFHND-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one?
(1R)-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 (1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one is sourced from PubChem (CID 679161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).